NP-MRD: Showing NP-Card for (1,4-dihydroxy-6-methoxy-3-oxo-1h-2-benzofuran-5-yl)methyl 2-hydroxy-4-methoxy-3,6-dimethylbenzoate (NP0208315)

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Record Information

Version

2.0

Created at

2022-09-05 05:15:58 UTC

Updated at

2022-09-05 05:15:58 UTC

NP-MRD ID

NP0208315

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1,4-dihydroxy-6-methoxy-3-oxo-1h-2-benzofuran-5-yl)methyl 2-hydroxy-4-methoxy-3,6-dimethylbenzoate

Description

(1,4-Dihydroxy-6-methoxy-3-oxo-1,3-dihydro-2-benzofuran-5-yl)methyl 2-hydroxy-4-methoxy-3,6-dimethylbenzoate belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy group. Based on a literature review very few articles have been published on (1,4-dihydroxy-6-methoxy-3-oxo-1,3-dihydro-2-benzofuran-5-yl)methyl 2-hydroxy-4-methoxy-3,6-dimethylbenzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052207152D          

 29 31  0  0  0  0            999 V2000
    4.0668    7.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    6.8854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
  7 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
  3 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END

     RDKit          3D

 49 51  0  0  0  0  0  0  0  0999 V2000
    6.2627   -3.2544    0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1571   -1.9082   -0.0308 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9883   -1.1720   -0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7999   -1.7983    0.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6030   -1.0915    0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3654   -1.8309    0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5553    0.2365   -0.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3271    0.9812   -0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2928    2.1979   -0.6398 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0461    0.4552   -0.0653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0639    1.2994   -0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3763    0.7708    0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4379    1.7007   -0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1413    3.0031   -0.4292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1949    3.9238   -0.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7376    1.3476    0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0811    0.0699    0.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0769   -0.8568    0.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7453   -0.4887    0.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7703   -1.4271    0.6137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7322   -2.0868    1.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1680   -3.1747    1.3138 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1119   -1.8889    1.1627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4015   -0.5482    0.8301 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.2275   -0.5716   -0.2989 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7519    0.8621   -0.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9301    2.1693   -0.8883 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9603    0.1374   -0.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2637    0.7957   -0.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5812   -3.5816    1.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0182   -3.8770   -0.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2923   -3.5351    0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8163   -2.8468    0.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6791   -1.8120   -0.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8710   -1.2957    1.2371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6058   -2.8508    0.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0997    1.8013   -1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9188    2.1909    0.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8026    4.8648   -1.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9810    3.5667   -1.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7348    4.1080    0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5629    2.0710    0.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9895   -2.3561    0.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9502   -0.0077    1.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8713    0.0781   -0.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2606    2.8460   -1.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7949    0.9618    0.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8644    0.0699   -1.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0895    1.7516   -1.2499 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  1  0
  5  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 13 16  1  0
 16 17  2  0
 17 24  1  0
 24 25  1  0
 24 23  1  0
 23 21  1  0
 21 22  2  0
 21 18  1  0
 18 19  2  0
 19 20  1  0
  7 26  1  0
 26 27  1  0
 26 28  2  0
 28 29  1  0
 28  3  1  0
 19 12  1  0
 18 17  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  6 34  1  0
  6 35  1  0
  6 36  1  0
 11 37  1  0
 11 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 24 44  1  1
 25 45  1  0
 20 43  1  0
 27 46  1  0
 29 47  1  0
 29 48  1  0
 29 49  1  0
M  END


  Mrv1652309052207152D          

 29 31  0  0  0  0            999 V2000
    4.0668    7.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    6.8854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    2.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    5.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    6.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
  7 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
  3 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0208315

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(C)=C(C(=O)OCC2=C(OC)C=C3C(O)OC(=O)C3=C2O)C(O)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O9/c1-8-5-12(26-3)9(2)16(21)14(8)19(24)28-7-11-13(27-4)6-10-15(17(11)22)20(25)29-18(10)23/h5-6,18,21-23H,7H2,1-4H3

> <INCHI_KEY>
NYMLDQLMTURXIA-UHFFFAOYSA-N

> <FORMULA>
C20H20O9

> <MOLECULAR_WEIGHT>
404.371

> <EXACT_MASS>
404.110732224

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
39.77151612577279

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1,4-dihydroxy-6-methoxy-3-oxo-1,3-dihydro-2-benzofuran-5-yl)methyl 2-hydroxy-4-methoxy-3,6-dimethylbenzoate

> <JCHEM_LOGP>
4.296045824999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.174356818002563

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.954802157750716

> <JCHEM_PKA_STRONGEST_BASIC>
-4.031977386923944

> <JCHEM_POLAR_SURFACE_AREA>
131.75

> <JCHEM_REFRACTIVITY>
101.27629999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1,4-dihydroxy-6-methoxy-3-oxo-1H-2-benzofuran-5-yl)methyl 2-hydroxy-4-methoxy-3,6-dimethylbenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0       7.591  13.623   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.925  12.853   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.925  11.313   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.259  10.543   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.259   9.003   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.592   8.233   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.925   8.233   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.925   6.693   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      10.259   5.923   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       7.591   5.923   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       7.591   1.303   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       7.591  -0.237   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.924   5.923   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.650   5.553   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.220   2.843   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.650   0.132   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       7.591   9.003   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.258   8.233   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       7.591  10.543   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.258  11.313   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   28                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   26                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   19                                                  
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17                                                       
CONECT   17   16   18   24                                                  
CONECT   18   17   19   21                                                  
CONECT   19   18   12   20                                                  
CONECT   20   19                                                            
CONECT   21   18   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   17   25                                                  
CONECT   25   24                                                            
CONECT   26    7   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26    3   29                                                  
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

View in JSmol

Synonyms

Value	Source
(1,4-Dihydroxy-6-methoxy-3-oxo-1,3-dihydro-2-benzofuran-5-yl)methyl 2-hydroxy-4-methoxy-3,6-dimethylbenzoic acid	Generator

Chemical Formula

C₂₀H₂₀O₉

Average Mass

404.3710 Da

Monoisotopic Mass

404.11073 Da

IUPAC Name

(1,4-dihydroxy-6-methoxy-3-oxo-1,3-dihydro-2-benzofuran-5-yl)methyl 2-hydroxy-4-methoxy-3,6-dimethylbenzoate

Traditional Name

(1,4-dihydroxy-6-methoxy-3-oxo-1H-2-benzofuran-5-yl)methyl 2-hydroxy-4-methoxy-3,6-dimethylbenzoate

CAS Registry Number

Not Available

SMILES

COC1=CC(C)=C(C(=O)OCC2=C(OC)C=C3C(O)OC(=O)C3=C2O)C(O)=C1C

InChI Identifier

InChI=1S/C20H20O9/c1-8-5-12(26-3)9(2)16(21)14(8)19(24)28-7-11-13(27-4)6-10-15(17(11)22)20(25)29-18(10)23/h5-6,18,21-23H,7H2,1-4H3

InChI Key

NYMLDQLMTURXIA-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

P-methoxybenzoic acids and derivatives

Alternative Parents

Substituents

P-methoxybenzoic acid or derivatives
O-hydroxybenzoic acid ester
Phthalide
Salicylic acid or derivatives
Methoxyphenol
Isobenzofuranone
Benzoate ester
Benzofuranone
Xylenol
P-xylenol
Isocoumaran
P-xylene
Xylene
Benzoyl
M-cresol
Methoxybenzene
Phenoxy compound
O-cresol
Phenol ether
Anisole
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Phenol
Dicarboxylic acid or derivatives
Vinylogous acid
Lactone
Hemiacetal
Carboxylic acid ester
Organoheterocyclic compound
Oxacycle
Ether
Carboxylic acid derivative
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.3	ChemAxon
pKa (Strongest Acidic)	8.95	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	131.75 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	101.28 m³·mol⁻¹	ChemAxon
Polarizability	39.77 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163085742

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1,4-dihydroxy-6-methoxy-3-oxo-1h-2-benzofuran-5-yl)methyl 2-hydroxy-4-methoxy-3,6-dimethylbenzoate (NP0208315)

MOL for NP0208315 ((1,4-dihydroxy-6-methoxy-3-oxo-1h-2-benzofuran-5-yl)methyl 2-hydroxy-4-methoxy-3,6-dimethylbenzoate)

3D MOL for NP0208315 ((1,4-dihydroxy-6-methoxy-3-oxo-1h-2-benzofuran-5-yl)methyl 2-hydroxy-4-methoxy-3,6-dimethylbenzoate)

3D SDF for NP0208315 ((1,4-dihydroxy-6-methoxy-3-oxo-1h-2-benzofuran-5-yl)methyl 2-hydroxy-4-methoxy-3,6-dimethylbenzoate)

3D-SDF for NP0208315 ((1,4-dihydroxy-6-methoxy-3-oxo-1h-2-benzofuran-5-yl)methyl 2-hydroxy-4-methoxy-3,6-dimethylbenzoate)

PDB for NP0208315 ((1,4-dihydroxy-6-methoxy-3-oxo-1h-2-benzofuran-5-yl)methyl 2-hydroxy-4-methoxy-3,6-dimethylbenzoate)

3D PDB for NP0208315 ((1,4-dihydroxy-6-methoxy-3-oxo-1h-2-benzofuran-5-yl)methyl 2-hydroxy-4-methoxy-3,6-dimethylbenzoate)

SMILES for NP0208315 ((1,4-dihydroxy-6-methoxy-3-oxo-1h-2-benzofuran-5-yl)methyl 2-hydroxy-4-methoxy-3,6-dimethylbenzoate)

INCHI for NP0208315 ((1,4-dihydroxy-6-methoxy-3-oxo-1h-2-benzofuran-5-yl)methyl 2-hydroxy-4-methoxy-3,6-dimethylbenzoate)

Structure for NP0208315 ((1,4-dihydroxy-6-methoxy-3-oxo-1h-2-benzofuran-5-yl)methyl 2-hydroxy-4-methoxy-3,6-dimethylbenzoate)

3D Structure for NP0208315 ((1,4-dihydroxy-6-methoxy-3-oxo-1h-2-benzofuran-5-yl)methyl 2-hydroxy-4-methoxy-3,6-dimethylbenzoate)