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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:46:56 UTC

Update Date

2022-03-07 02:53:11 UTC

HMDB ID

HMDB0031973

Secondary Accession Numbers

HMDB31973

Metabolite Identification

Common Name

(2RS,5RS)-(E)-2-(2-Phenylethenyl)-1,3-dioxan-5-ol

Description

(2RS,5RS)-(E)-2-(2-Phenylethenyl)-1,3-dioxan-5-ol belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety. Based on a literature review a significant number of articles have been published on (2RS,5RS)-(E)-2-(2-Phenylethenyl)-1,3-dioxan-5-ol.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0031973
     RDKit          3D
(2RS,5RS)-(E)-2-(2-Phenylethenyl)-1,3-dioxan-5-ol
 29 30  0  0  0  0  0  0  0  0999 V2000
    4.6822    0.3148   -0.5582 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130   -0.5218   -0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7107    0.2565    0.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1865    1.2425   -0.0248 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5306    0.7208   -1.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1830    0.1946   -0.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8458    0.9491   -0.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1700    0.4584   -0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5073   -0.8606   -0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8085   -1.2521    0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7873   -0.3236    0.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4512    1.0214    0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1662    1.3777    0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2739   -0.1579   -1.8680 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8697   -1.1711   -1.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5612   -0.1295   -0.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -1.2786    0.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2221    0.7455    1.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9414   -0.4720    1.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    1.6097   -1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0624   -0.8781   -0.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6492    2.0259   -0.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7637   -1.6215   -0.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0577   -2.2976    0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7963   -0.6534    0.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2026    1.7850    0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9638    2.4535    0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5644   -1.7087   -1.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1548   -1.8288   -0.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  5 14  1  0
 14 15  1  0
 15  2  1  0
 13  8  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 15 28  1  0
 15 29  1  0
M  END


  Mrv0541 05061306162D          

 15 16  0  0  0  0            999 V2000
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    9.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  2  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  7  1  0  0  0  0
 13 11  1  0  0  0  0
 14  8  1  0  0  0  0
 14 12  1  0  0  0  0
 15  9  1  0  0  0  0
 15 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031973

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1COC(OC1)\C=C\C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H14O3/c13-11-8-14-12(15-9-11)7-6-10-4-2-1-3-5-10/h1-7,11-13H,8-9H2/b7-6+

> <INCHI_KEY>
AWGIRTJPUGDYCN-VOTSOKGWSA-N

> <FORMULA>
C12H14O3

> <MOLECULAR_WEIGHT>
206.2378

> <EXACT_MASS>
206.094294314

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
22.430427138871522

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(E)-2-phenylethenyl]-1,3-dioxan-5-ol

> <ALOGPS_LOGP>
0.98

> <JCHEM_LOGP>
1.9359809023333328

> <ALOGPS_LOGS>
-1.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.667502189702208

> <JCHEM_PKA_STRONGEST_BASIC>
-3.381634542224253

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
57.71830000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(E)-2-phenylethenyl]-1,3-dioxan-5-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0031973
     RDKit          3D
(2RS,5RS)-(E)-2-(2-Phenylethenyl)-1,3-dioxan-5-ol
 29 30  0  0  0  0  0  0  0  0999 V2000
    4.6822    0.3148   -0.5582 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130   -0.5218   -0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7107    0.2565    0.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1865    1.2425   -0.0248 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5306    0.7208   -1.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1830    0.1946   -0.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8458    0.9491   -0.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1700    0.4584   -0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5073   -0.8606   -0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8085   -1.2521    0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7873   -0.3236    0.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4512    1.0214    0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1662    1.3777    0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2739   -0.1579   -1.8680 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8697   -1.1711   -1.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5612   -0.1295   -0.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -1.2786    0.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2221    0.7455    1.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9414   -0.4720    1.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    1.6097   -1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0624   -0.8781   -0.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6492    2.0259   -0.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7637   -1.6215   -0.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0577   -2.2976    0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7963   -0.6534    0.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2026    1.7850    0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9638    2.4535    0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5644   -1.7087   -1.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1548   -1.8288   -0.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  5 14  1  0
 14 15  1  0
 15  2  1  0
 13  8  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 15 28  1  0
 15 29  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   8.470   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  15.400   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  15.400   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  16.170   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001  13.090   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.001  17.710   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       5.335  13.860   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       2.667  13.860   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2   10                                                       
CONECT    5    3   10                                                       
CONECT    6    7   10                                                       
CONECT    7    6   12                                                       
CONECT    8   11   14                                                       
CONECT    9   11   15                                                       
CONECT   10    4    5    6                                                  
CONECT   11    8    9   13                                                  
CONECT   12    7   14   15                                                  
CONECT   13   11                                                            
CONECT   14    8   12                                                       
CONECT   15    9   12                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

COMPND    HMDB0031973
HETATM    1  O1  UNL     1       4.682   0.315  -0.558  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.713  -0.522  -0.043  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.711   0.257   0.803  1.00  0.00           C  
HETATM    4  O2  UNL     1       2.186   1.243  -0.025  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.531   0.721  -1.130  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.183   0.195  -0.779  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.846   0.949  -0.481  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.170   0.458  -0.137  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.507  -0.861  -0.081  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.809  -1.252   0.260  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.787  -0.324   0.550  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.451   1.021   0.495  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.166   1.378   0.157  1.00  0.00           C  
HETATM   14  O3  UNL     1       2.274  -0.158  -1.868  1.00  0.00           O  
HETATM   15  C12 UNL     1       2.870  -1.171  -1.143  1.00  0.00           C  
HETATM   16  H1  UNL     1       5.561  -0.130  -0.490  1.00  0.00           H  
HETATM   17  H2  UNL     1       4.180  -1.279   0.605  1.00  0.00           H  
HETATM   18  H3  UNL     1       3.222   0.745   1.635  1.00  0.00           H  
HETATM   19  H4  UNL     1       1.941  -0.472   1.127  1.00  0.00           H  
HETATM   20  H5  UNL     1       1.334   1.610  -1.802  1.00  0.00           H  
HETATM   21  H6  UNL     1       0.062  -0.878  -0.775  1.00  0.00           H  
HETATM   22  H7  UNL     1      -0.649   2.026  -0.506  1.00  0.00           H  
HETATM   23  H8  UNL     1      -1.764  -1.622  -0.302  1.00  0.00           H  
HETATM   24  H9  UNL     1      -4.058  -2.298   0.300  1.00  0.00           H  
HETATM   25  H10 UNL     1      -5.796  -0.653   0.813  1.00  0.00           H  
HETATM   26  H11 UNL     1      -5.203   1.785   0.718  1.00  0.00           H  
HETATM   27  H12 UNL     1      -2.964   2.453   0.131  1.00  0.00           H  
HETATM   28  H13 UNL     1       3.564  -1.709  -1.795  1.00  0.00           H  
HETATM   29  H14 UNL     1       2.155  -1.829  -0.626  1.00  0.00           H  
CONECT    1    2   16
CONECT    2    3   15   17
CONECT    3    4   18   19
CONECT    4    5
CONECT    5    6   14   20
CONECT    6    7    7   21
CONECT    7    8   22
CONECT    8    9    9   13
CONECT    9   10   23
CONECT   10   11   11   24
CONECT   11   12   25
CONECT   12   13   13   26
CONECT   13   27
CONECT   14   15
CONECT   15   28   29
END

HMDB0031973
     RDKit          3D
(2RS,5RS)-(E)-2-(2-Phenylethenyl)-1,3-dioxan-5-ol
 29 30  0  0  0  0  0  0  0  0999 V2000
    4.6822    0.3148   -0.5582 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130   -0.5218   -0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7107    0.2565    0.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1865    1.2425   -0.0248 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5306    0.7208   -1.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1830    0.1946   -0.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8458    0.9491   -0.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1700    0.4584   -0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5073   -0.8606   -0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8085   -1.2521    0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7873   -0.3236    0.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4512    1.0214    0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1662    1.3777    0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2739   -0.1579   -1.8680 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8697   -1.1711   -1.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5612   -0.1295   -0.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -1.2786    0.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2221    0.7455    1.6354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9414   -0.4720    1.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    1.6097   -1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0624   -0.8781   -0.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6492    2.0259   -0.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7637   -1.6215   -0.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0577   -2.2976    0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7963   -0.6534    0.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2026    1.7850    0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9638    2.4535    0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5644   -1.7087   -1.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1548   -1.8288   -0.6260 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  5 14  1  0
 14 15  1  0
 15  2  1  0
 13  8  1  0
  1 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 15 28  1  0
 15 29  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₂H₁₄O₃

Average Molecular Weight

206.2378

Monoisotopic Molecular Weight

206.094294314

IUPAC Name

2-[(E)-2-phenylethenyl]-1,3-dioxan-5-ol

Traditional Name

2-[(E)-2-phenylethenyl]-1,3-dioxan-5-ol

CAS Registry Number

87562-73-0

SMILES

OC1COC(OC1)\C=C\C1=CC=CC=C1

InChI Identifier

InChI=1S/C12H14O3/c13-11-8-14-12(15-9-11)7-6-10-4-2-1-3-5-10/h1-7,11-13H,8-9H2/b7-6+

InChI Key

AWGIRTJPUGDYCN-VOTSOKGWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Styrenes

Direct Parent

Styrenes

Alternative Parents

Substituents

Styrene
Meta-dioxane
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Acetal
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0031973)
Cytoplasm (HMDB: HMDB0031973)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031973)

Source

Endogenous

Endogenous (HMDB: HMDB0031973)

Plant

Plant (HMDB: HMDB0031973)

Exogenous

Food

Food (HMDB: HMDB0031973)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	106 - 109 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	4.23 g/L	ALOGPS
logP	0.98	ALOGPS
logP	1.94	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	13.67	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	38.69 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	57.72 m³·mol⁻¹	ChemAxon
Polarizability	22.43 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	150.875	31661259
DarkChem	[M-H]-	149.492	31661259
DeepCCS	[M+H]+	143.449	30932474
DeepCCS	[M-H]-	141.091	30932474
DeepCCS	[M-2H]-	175.784	30932474
DeepCCS	[M+Na]+	151.173	30932474
AllCCS	[M+H]+	147.6	32859911
AllCCS	[M+H-H2O]+	143.3	32859911
AllCCS	[M+NH4]+	151.6	32859911
AllCCS	[M+Na]+	152.7	32859911
AllCCS	[M-H]-	149.8	32859911
AllCCS	[M+Na-2H]-	150.0	32859911
AllCCS	[M+HCOO]-	150.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(2RS,5RS)-(E)-2-(2-Phenylethenyl)-1,3-dioxan-5-ol	OC1COC(OC1)\C=C\C1=CC=CC=C1	2654.3	Standard polar	33892256
(2RS,5RS)-(E)-2-(2-Phenylethenyl)-1,3-dioxan-5-ol	OC1COC(OC1)\C=C\C1=CC=CC=C1	1750.0	Standard non polar	33892256
(2RS,5RS)-(E)-2-(2-Phenylethenyl)-1,3-dioxan-5-ol	OC1COC(OC1)\C=C\C1=CC=CC=C1	1796.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(2RS,5RS)-(E)-2-(2-Phenylethenyl)-1,3-dioxan-5-ol,1TMS,isomer #1	C[Si](C)(C)OC1COC(/C=C/C2=CC=CC=C2)OC1	1878.4	Semi standard non polar	33892256
(2RS,5RS)-(E)-2-(2-Phenylethenyl)-1,3-dioxan-5-ol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1COC(/C=C/C2=CC=CC=C2)OC1	2149.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (2RS,5RS)-(E)-2-(2-Phenylethenyl)-1,3-dioxan-5-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0kx9-7900000000-6588398946019393b7aa	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2RS,5RS)-(E)-2-(2-Phenylethenyl)-1,3-dioxan-5-ol GC-MS (1 TMS) - 70eV, Positive	splash10-0fir-6910000000-90a9a76cd153d8fb4a91	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (2RS,5RS)-(E)-2-(2-Phenylethenyl)-1,3-dioxan-5-ol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2RS,5RS)-(E)-2-(2-Phenylethenyl)-1,3-dioxan-5-ol 10V, Positive-QTOF	splash10-0a4i-3490000000-2989bab16994953bf0d8	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2RS,5RS)-(E)-2-(2-Phenylethenyl)-1,3-dioxan-5-ol 20V, Positive-QTOF	splash10-0a4i-9720000000-547123072719827c05ef	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2RS,5RS)-(E)-2-(2-Phenylethenyl)-1,3-dioxan-5-ol 40V, Positive-QTOF	splash10-0fr6-9800000000-a7b1a656ef430f7d6ee1	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2RS,5RS)-(E)-2-(2-Phenylethenyl)-1,3-dioxan-5-ol 10V, Negative-QTOF	splash10-0a4i-1190000000-988be094fafaa4d3d8fa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2RS,5RS)-(E)-2-(2-Phenylethenyl)-1,3-dioxan-5-ol 20V, Negative-QTOF	splash10-0pj1-6920000000-12ea0069207615bbfa58	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2RS,5RS)-(E)-2-(2-Phenylethenyl)-1,3-dioxan-5-ol 40V, Negative-QTOF	splash10-0006-9100000000-99351170813e4b5395c6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2RS,5RS)-(E)-2-(2-Phenylethenyl)-1,3-dioxan-5-ol 10V, Positive-QTOF	splash10-066r-0960000000-d2dec52c477564634ad1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2RS,5RS)-(E)-2-(2-Phenylethenyl)-1,3-dioxan-5-ol 20V, Positive-QTOF	splash10-0a4i-3960000000-e5751546dc91ba429cb1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2RS,5RS)-(E)-2-(2-Phenylethenyl)-1,3-dioxan-5-ol 40V, Positive-QTOF	splash10-016r-7900000000-1ffdee8bcb85fb8d61bb	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2RS,5RS)-(E)-2-(2-Phenylethenyl)-1,3-dioxan-5-ol 10V, Negative-QTOF	splash10-0a4i-0290000000-f60eedc451c843bb07cc	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2RS,5RS)-(E)-2-(2-Phenylethenyl)-1,3-dioxan-5-ol 20V, Negative-QTOF	splash10-0udi-0910000000-13ba5bb4cc73795e3e9a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (2RS,5RS)-(E)-2-(2-Phenylethenyl)-1,3-dioxan-5-ol 40V, Negative-QTOF	splash10-0fb9-9400000000-ad992281f863707b7976	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB008665

KNApSAcK ID

Not Available

Chemspider ID

35013424

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131751231

PDB ID

Not Available

ChEBI ID

173582

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for (2RS,5RS)-(E)-2-(2-Phenylethenyl)-1,3-dioxan-5-ol (HMDB0031973)

MOL for HMDB0031973 ((2RS,5RS)-(E)-2-(2-Phenylethenyl)-1,3-dioxan-5-ol)

3D MOL for HMDB0031973 ((2RS,5RS)-(E)-2-(2-Phenylethenyl)-1,3-dioxan-5-ol)

3D SDF for HMDB0031973 ((2RS,5RS)-(E)-2-(2-Phenylethenyl)-1,3-dioxan-5-ol)

3D-SDF for HMDB0031973 ((2RS,5RS)-(E)-2-(2-Phenylethenyl)-1,3-dioxan-5-ol)

PDB for HMDB0031973 ((2RS,5RS)-(E)-2-(2-Phenylethenyl)-1,3-dioxan-5-ol)

3D PDB for HMDB0031973 ((2RS,5RS)-(E)-2-(2-Phenylethenyl)-1,3-dioxan-5-ol)

SMILES for HMDB0031973 ((2RS,5RS)-(E)-2-(2-Phenylethenyl)-1,3-dioxan-5-ol)

INCHI for HMDB0031973 ((2RS,5RS)-(E)-2-(2-Phenylethenyl)-1,3-dioxan-5-ol)

Structure for HMDB0031973 ((2RS,5RS)-(E)-2-(2-Phenylethenyl)-1,3-dioxan-5-ol)

3D Structure for HMDB0031973 ((2RS,5RS)-(E)-2-(2-Phenylethenyl)-1,3-dioxan-5-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra