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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:10:35 UTC

Update Date

2023-02-21 17:24:41 UTC

HMDB ID

HMDB0035224

Secondary Accession Numbers

HMDB35224

Metabolite Identification

Common Name

3,4-Dihydro-6-methoxy-3,7-dimethyl-1H-2-benzopyran-8-ol

Description

3,4-Dihydro-6-methoxy-3,7-dimethyl-1H-2-benzopyran-8-ol belongs to the class of organic compounds known as 2-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 2-position. Based on a literature review very few articles have been published on 3,4-Dihydro-6-methoxy-3,7-dimethyl-1H-2-benzopyran-8-ol.

Structure

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

HMDB0035224
     RDKit          3D
3,4-Dihydro-6-methoxy-3,7-dimethyl-1H-2-benzopyran-8-ol
 31 32  0  0  0  0  0  0  0  0999 V2000
    3.1880   -2.0951    1.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1126   -0.8428    0.5311 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8889   -0.3025    0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7457   -1.0369    0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4491   -0.4590   -0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4556    0.7710   -0.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6809    1.4726   -0.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7613    2.7034   -1.5611 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8895    0.9251   -0.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1592    1.6430   -0.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7773    1.2932   -1.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6547    1.0402   -0.0887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9351   -0.2897    0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6766   -0.4301    1.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7361   -1.1771    0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2422   -2.4032    1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7419   -1.9569    2.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6294   -2.8737    0.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7420   -2.0025    0.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0713    3.1535   -1.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8376    0.9752   -1.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9767    2.5790   -1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503    1.9257    0.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8161    2.3524   -1.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0894    0.6512   -2.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6776   -0.5728   -0.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9734   -0.0087    2.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6354    0.1137    1.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7815   -1.4955    1.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8353   -1.8911   -0.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6818   -1.7613    1.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
  9  3  1  0
 15  5  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  8 20  1  0
 10 21  1  0
 10 22  1  0
 10 23  1  0
 11 24  1  0
 11 25  1  0
 13 26  1  0
 14 27  1  0
 14 28  1  0
 14 29  1  0
 15 30  1  0
 15 31  1  0
M  END


  Mrv0541 05061308192D          

 15 16  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  2  1  0  0  0  0
  9  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  5  1  0  0  0  0
 11  8  2  0  0  0  0
 12  8  1  0  0  0  0
 12 10  2  0  0  0  0
 13 12  1  0  0  0  0
 14  3  1  0  0  0  0
 14 11  1  0  0  0  0
 15  6  1  0  0  0  0
 15  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035224

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(C)C(O)=C2COC(C)CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H16O3/c1-7-4-9-5-11(14-3)8(2)12(13)10(9)6-15-7/h5,7,13H,4,6H2,1-3H3

> <INCHI_KEY>
OQMJILQCXYKZEM-UHFFFAOYSA-N

> <FORMULA>
C12H16O3

> <MOLECULAR_WEIGHT>
208.2536

> <EXACT_MASS>
208.109944378

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
23.035412213788923

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-methoxy-3,7-dimethyl-3,4-dihydro-1H-2-benzopyran-8-ol

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
2.3576708853333335

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.543835764152455

> <JCHEM_PKA_STRONGEST_BASIC>
-4.090456663309957

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
58.83880000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-methoxy-3,7-dimethyl-3,4-dihydro-1H-2-benzopyran-8-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0035224
     RDKit          3D
3,4-Dihydro-6-methoxy-3,7-dimethyl-1H-2-benzopyran-8-ol
 31 32  0  0  0  0  0  0  0  0999 V2000
    3.1880   -2.0951    1.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1126   -0.8428    0.5311 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8889   -0.3025    0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7457   -1.0369    0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4491   -0.4590   -0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4556    0.7710   -0.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6809    1.4726   -0.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7613    2.7034   -1.5611 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8895    0.9251   -0.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1592    1.6430   -0.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7773    1.2932   -1.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6547    1.0402   -0.0887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9351   -0.2897    0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6766   -0.4301    1.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7361   -1.1771    0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2422   -2.4032    1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7419   -1.9569    2.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6294   -2.8737    0.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7420   -2.0025    0.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0713    3.1535   -1.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8376    0.9752   -1.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9767    2.5790   -1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503    1.9257    0.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8161    2.3524   -1.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0894    0.6512   -2.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6776   -0.5728   -0.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9734   -0.0087    2.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6354    0.1137    1.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7815   -1.4955    1.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8353   -1.8911   -0.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6818   -1.7613    1.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
  9  3  1  0
 15  5  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  8 20  1  0
 10 21  1  0
 10 22  1  0
 10 23  1  0
 11 24  1  0
 11 25  1  0
 13 26  1  0
 14 27  1  0
 14 28  1  0
 14 29  1  0
 15 30  1  0
 15 31  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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3   14                                                            
CONECT    4    7    9                                                       
CONECT    5    9   11                                                       
CONECT    6   10   15                                                       
CONECT    7    1    4   15                                                  
CONECT    8    2   11   12                                                  
CONECT    9    4    5   10                                                  
CONECT   10    6    9   12                                                  
CONECT   11    5    8   14                                                  
CONECT   12    8   10   13                                                  
CONECT   13   12                                                            
CONECT   14    3   11                                                       
CONECT   15    6    7                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

COMPND    HMDB0035224
HETATM    1  C1  UNL     1       3.188  -2.095   1.178  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.113  -0.843   0.531  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.889  -0.303   0.107  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.746  -1.037   0.343  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.449  -0.459  -0.096  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.456   0.771  -0.724  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.681   1.473  -0.943  1.00  0.00           C  
HETATM    8  O2  UNL     1       0.761   2.703  -1.561  1.00  0.00           O  
HETATM    9  C7  UNL     1       1.889   0.925  -0.518  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.159   1.643  -0.730  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.777   1.293  -1.145  1.00  0.00           C  
HETATM   12  O3  UNL     1      -2.655   1.040  -0.089  1.00  0.00           O  
HETATM   13  C10 UNL     1      -2.935  -0.290   0.080  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.677  -0.430   1.413  1.00  0.00           C  
HETATM   15  C12 UNL     1      -1.736  -1.177   0.109  1.00  0.00           C  
HETATM   16  H1  UNL     1       4.242  -2.403   1.228  1.00  0.00           H  
HETATM   17  H2  UNL     1       2.742  -1.957   2.192  1.00  0.00           H  
HETATM   18  H3  UNL     1       2.629  -2.874   0.631  1.00  0.00           H  
HETATM   19  H4  UNL     1       0.742  -2.002   0.834  1.00  0.00           H  
HETATM   20  H5  UNL     1      -0.071   3.153  -1.895  1.00  0.00           H  
HETATM   21  H6  UNL     1       3.838   0.975  -1.309  1.00  0.00           H  
HETATM   22  H7  UNL     1       2.977   2.579  -1.292  1.00  0.00           H  
HETATM   23  H8  UNL     1       3.650   1.926   0.236  1.00  0.00           H  
HETATM   24  H9  UNL     1      -1.816   2.352  -1.366  1.00  0.00           H  
HETATM   25  H10 UNL     1      -2.089   0.651  -2.021  1.00  0.00           H  
HETATM   26  H11 UNL     1      -3.678  -0.573  -0.717  1.00  0.00           H  
HETATM   27  H12 UNL     1      -2.973  -0.009   2.180  1.00  0.00           H  
HETATM   28  H13 UNL     1      -4.635   0.114   1.399  1.00  0.00           H  
HETATM   29  H14 UNL     1      -3.781  -1.495   1.632  1.00  0.00           H  
HETATM   30  H15 UNL     1      -1.835  -1.891  -0.760  1.00  0.00           H  
HETATM   31  H16 UNL     1      -1.682  -1.761   1.069  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3
CONECT    3    4    4    9
CONECT    4    5   19
CONECT    5    6    6   15
CONECT    6    7   11
CONECT    7    8    9    9
CONECT    8   20
CONECT    9   10
CONECT   10   21   22   23
CONECT   11   12   24   25
CONECT   12   13
CONECT   13   14   15   26
CONECT   14   27   28   29
CONECT   15   30   31
END

HMDB0035224
     RDKit          3D
3,4-Dihydro-6-methoxy-3,7-dimethyl-1H-2-benzopyran-8-ol
 31 32  0  0  0  0  0  0  0  0999 V2000
    3.1880   -2.0951    1.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1126   -0.8428    0.5311 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8889   -0.3025    0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7457   -1.0369    0.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4491   -0.4590   -0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4556    0.7710   -0.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6809    1.4726   -0.9432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7613    2.7034   -1.5611 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8895    0.9251   -0.5178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1592    1.6430   -0.7295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7773    1.2932   -1.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6547    1.0402   -0.0887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9351   -0.2897    0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6766   -0.4301    1.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7361   -1.1771    0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2422   -2.4032    1.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7419   -1.9569    2.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6294   -2.8737    0.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7420   -2.0025    0.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0713    3.1535   -1.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8376    0.9752   -1.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9767    2.5790   -1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503    1.9257    0.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8161    2.3524   -1.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0894    0.6512   -2.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6776   -0.5728   -0.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9734   -0.0087    2.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6354    0.1137    1.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7815   -1.4955    1.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8353   -1.8911   -0.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6818   -1.7613    1.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
  9  3  1  0
 15  5  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  8 20  1  0
 10 21  1  0
 10 22  1  0
 10 23  1  0
 11 24  1  0
 11 25  1  0
 13 26  1  0
 14 27  1  0
 14 28  1  0
 14 29  1  0
 15 30  1  0
 15 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,4-dihydro-6-Methoxy-3,7-dimethyl-1H-benzopyran-8-ol	HMDB, MeSH
3,8-Dihydroxy-1,2,4-trimethoxyxanthone	HMDB
DHMI-8	MeSH, HMDB

Chemical Formula

C₁₂H₁₆O₃

Average Molecular Weight

208.2536

Monoisotopic Molecular Weight

208.109944378

IUPAC Name

6-methoxy-3,7-dimethyl-3,4-dihydro-1H-2-benzopyran-8-ol

Traditional Name

6-methoxy-3,7-dimethyl-3,4-dihydro-1H-2-benzopyran-8-ol

CAS Registry Number

70080-82-9

SMILES

COC1=C(C)C(O)=C2COC(C)CC2=C1

InChI Identifier

InChI=1S/C12H16O3/c1-7-4-9-5-11(14-3)8(2)12(13)10(9)6-15-7/h5,7,13H,4,6H2,1-3H3

InChI Key

OQMJILQCXYKZEM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 2-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

2-benzopyrans

Direct Parent

2-benzopyrans

Alternative Parents

Substituents

2-benzopyran
Anisole
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Oxacycle
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0035224)
Cytoplasm (HMDB: HMDB0035224)

Source

Exogenous

Food

Food (HMDB: HMDB0035224)

Process

Not Available

Role

Environmental role

Environmental contaminant (HMDB: HMDB0035224)

Biological role

Nutrient (HMDB: HMDB0035224)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	122 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	643.2 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.98 g/L	ALOGPS
logP	2.09	ALOGPS
logP	2.36	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	9.54	ChemAxon
pKa (Strongest Basic)	-4.1	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	1	ChemAxon
Refractivity	58.84 m³·mol⁻¹	ChemAxon
Polarizability	23.04 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]+	149.869	31661259
DarkChem	[M-H]-	146.816	31661259
DeepCCS	[M+H]+	154.12	30932474
DeepCCS	[M-H]-	151.762	30932474
DeepCCS	[M-2H]-	185.737	30932474
DeepCCS	[M+Na]+	160.672	30932474
AllCCS	[M+H]+	146.0	32859911
AllCCS	[M+H-H2O]+	141.8	32859911
AllCCS	[M+NH4]+	149.9	32859911
AllCCS	[M+Na]+	151.0	32859911
AllCCS	[M-H]-	150.4	32859911
AllCCS	[M+Na-2H]-	150.8	32859911
AllCCS	[M+HCOO]-	151.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,4-Dihydro-6-methoxy-3,7-dimethyl-1H-2-benzopyran-8-ol	COC1=C(C)C(O)=C2COC(C)CC2=C1	2640.9	Standard polar	33892256
3,4-Dihydro-6-methoxy-3,7-dimethyl-1H-2-benzopyran-8-ol	COC1=C(C)C(O)=C2COC(C)CC2=C1	1732.2	Standard non polar	33892256
3,4-Dihydro-6-methoxy-3,7-dimethyl-1H-2-benzopyran-8-ol	COC1=C(C)C(O)=C2COC(C)CC2=C1	1829.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3,4-Dihydro-6-methoxy-3,7-dimethyl-1H-2-benzopyran-8-ol,1TMS,isomer #1	COC1=CC2=C(COC(C)C2)C(O[Si](C)(C)C)=C1C	1821.4	Semi standard non polar	33892256
3,4-Dihydro-6-methoxy-3,7-dimethyl-1H-2-benzopyran-8-ol,1TBDMS,isomer #1	COC1=CC2=C(COC(C)C2)C(O[Si](C)(C)C(C)(C)C)=C1C	2080.6	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 - 3,4-Dihydro-6-methoxy-3,7-dimethyl-1H-2-benzopyran-8-ol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ikc-0900000000-022f0166d67e7e4ce061	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydro-6-methoxy-3,7-dimethyl-1H-2-benzopyran-8-ol GC-MS (1 TMS) - 70eV, Positive	splash10-00dr-1090000000-92b370db3e5503b3dcd3	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydro-6-methoxy-3,7-dimethyl-1H-2-benzopyran-8-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 - 3,4-Dihydro-6-methoxy-3,7-dimethyl-1H-2-benzopyran-8-ol 10V, Positive-QTOF	splash10-0a4i-2290000000-ca58f108a5f750468da3	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydro-6-methoxy-3,7-dimethyl-1H-2-benzopyran-8-ol 20V, Positive-QTOF	splash10-0aor-1920000000-e40ce9849da83e24c3cf	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydro-6-methoxy-3,7-dimethyl-1H-2-benzopyran-8-ol 40V, Positive-QTOF	splash10-052g-7900000000-820450c556ac38ac06a2	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydro-6-methoxy-3,7-dimethyl-1H-2-benzopyran-8-ol 10V, Negative-QTOF	splash10-0a4i-0190000000-599f12978cde90daf6b9	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydro-6-methoxy-3,7-dimethyl-1H-2-benzopyran-8-ol 20V, Negative-QTOF	splash10-0a4i-1970000000-ffcc355a6d32f45431d5	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydro-6-methoxy-3,7-dimethyl-1H-2-benzopyran-8-ol 40V, Negative-QTOF	splash10-0bti-2900000000-edc289af9141b9bbaab3	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydro-6-methoxy-3,7-dimethyl-1H-2-benzopyran-8-ol 10V, Positive-QTOF	splash10-0a4i-0090000000-48e778bb33693fbfbece	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydro-6-methoxy-3,7-dimethyl-1H-2-benzopyran-8-ol 20V, Positive-QTOF	splash10-0a4i-0980000000-fa63668eb11440527af4	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydro-6-methoxy-3,7-dimethyl-1H-2-benzopyran-8-ol 40V, Positive-QTOF	splash10-052b-2900000000-8c34032be36ad5b76bc1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydro-6-methoxy-3,7-dimethyl-1H-2-benzopyran-8-ol 10V, Negative-QTOF	splash10-0a4i-0090000000-65fdf834be31e8e78310	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydro-6-methoxy-3,7-dimethyl-1H-2-benzopyran-8-ol 20V, Negative-QTOF	splash10-0a6r-0890000000-b0f55d1ead0874ea47d2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydro-6-methoxy-3,7-dimethyl-1H-2-benzopyran-8-ol 40V, Negative-QTOF	splash10-006t-0900000000-dbedf07db2c18d722f28	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX 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

FDB013873

KNApSAcK ID

C00036526

Chemspider ID

46202

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

50969

PDB ID

Not Available

ChEBI ID

173599

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1429521

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 3,4-Dihydro-6-methoxy-3,7-dimethyl-1H-2-benzopyran-8-ol (HMDB0035224)

MOL for HMDB0035224 (3,4-Dihydro-6-methoxy-3,7-dimethyl-1H-2-benzopyran-8-ol)

3D MOL for HMDB0035224 (3,4-Dihydro-6-methoxy-3,7-dimethyl-1H-2-benzopyran-8-ol)

3D SDF for HMDB0035224 (3,4-Dihydro-6-methoxy-3,7-dimethyl-1H-2-benzopyran-8-ol)

3D-SDF for HMDB0035224 (3,4-Dihydro-6-methoxy-3,7-dimethyl-1H-2-benzopyran-8-ol)

PDB for HMDB0035224 (3,4-Dihydro-6-methoxy-3,7-dimethyl-1H-2-benzopyran-8-ol)

3D PDB for HMDB0035224 (3,4-Dihydro-6-methoxy-3,7-dimethyl-1H-2-benzopyran-8-ol)

SMILES for HMDB0035224 (3,4-Dihydro-6-methoxy-3,7-dimethyl-1H-2-benzopyran-8-ol)

INCHI for HMDB0035224 (3,4-Dihydro-6-methoxy-3,7-dimethyl-1H-2-benzopyran-8-ol)

Structure for HMDB0035224 (3,4-Dihydro-6-methoxy-3,7-dimethyl-1H-2-benzopyran-8-ol)

3D Structure for HMDB0035224 (3,4-Dihydro-6-methoxy-3,7-dimethyl-1H-2-benzopyran-8-ol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra