NP-MRD: Showing NP-Card for [2-(3,4-dimethoxyphenyl)-4-hydroxyoxolan-3-yl]methyl 3,4-dimethoxybenzoate (NP0177658)

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Record Information

Version

2.0

Created at

2022-09-03 15:31:51 UTC

Updated at

2022-09-03 15:31:51 UTC

NP-MRD ID

NP0177658

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[2-(3,4-dimethoxyphenyl)-4-hydroxyoxolan-3-yl]methyl 3,4-dimethoxybenzoate

Description

[2-(3,4-Dimethoxyphenyl)-4-hydroxyoxolan-3-yl]methyl 3,4-dimethoxybenzoate 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. [2-(3,4-dimethoxyphenyl)-4-hydroxyoxolan-3-yl]methyl 3,4-dimethoxybenzoate is found in Magnolia praecocissima and Magnolia stellata. [2-(3,4-Dimethoxyphenyl)-4-hydroxyoxolan-3-yl]methyl 3,4-dimethoxybenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171512292D          

 30 32  0  0  0  0            999 V2000
   -2.7512    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    2.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    1.1759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693   -1.7840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4492   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9341   -3.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7041   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4888   -1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6603   -0.7221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4449   -0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6164    0.3398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0580   -1.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8865   -1.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4996   -2.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2842   -2.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8973   -2.6753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7258   -3.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4557   -1.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2403   -1.0614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4119   -0.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8426   -0.7643    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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  2  0  0  0  0
 21 30  1  0  0  0  0
M  END

     RDKit          3D

 56 58  0  0  0  0  0  0  0  0999 V2000
   -4.9270    3.7753    3.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3836    2.4339    3.2067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7024    1.4549    2.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5624    1.7485    1.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9003    0.7382    1.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3358   -0.5688    1.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6237   -1.6352    0.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9832   -2.8212    0.5189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4655   -1.2957   -0.1575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7294   -2.2973   -0.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4638   -1.5985   -1.4818 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0027   -0.4604   -2.3744 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5771   -0.5059   -3.6367 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5777    0.7343   -1.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6496    0.3085   -0.3229 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2818   -0.9564   -0.3959 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6678   -0.7604   -0.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3338   -1.6055   -1.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6472   -1.3711   -2.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2957   -0.2435   -1.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5895    0.1053   -2.0197 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3677   -0.6884   -2.8600 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6492    0.6532   -0.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2946    1.8028   -0.3767 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6266    2.6889    0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3708    0.3809   -0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4912   -0.8405    1.9284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1851    0.1457    2.5967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3330   -0.1717    3.2954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7905   -1.4964    3.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5820    4.4205    3.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8734    3.7854    3.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9104    4.0947    2.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2088    2.7580    1.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9894    0.9207    0.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3035   -2.8500   -1.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3611   -2.9964   -0.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9786   -2.3070   -2.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1085   -0.4480   -2.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1825   -1.2815   -3.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0115    1.6452   -1.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6010    0.9198   -2.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2174   -1.4857    0.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8880   -2.5011   -2.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1739   -2.0436   -2.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1223   -0.0344   -3.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7722   -1.1653   -3.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8978   -1.4421   -2.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2457    3.5769    0.7116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7142    3.0516   -0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3205    2.1903    1.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8367    1.0495    0.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8458   -1.8775    1.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9178   -1.9207    2.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7825   -1.5826    3.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0332   -2.1300    3.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
 22 21  1  0
 21 20  1  0
 20 19  2  0
 19 18  1  0
 18 17  2  0
 17 26  1  0
 26 23  2  0
 23 24  1  0
 24 25  1  0
 17 16  1  0
 16 15  1  0
 15 14  1  0
 14 12  1  0
 12 13  1  0
 12 11  1  0
 11 10  1  0
 10  9  1  0
  9  7  1  0
  7  8  2  0
  7  6  1  0
  6  5  2  0
  5  4  1  0
  4  3  2  0
  3  2  1  0
  2  1  1  0
  3 28  1  0
 28 29  1  0
 29 30  1  0
 28 27  2  0
 23 20  1  0
 11 16  1  0
 27  6  1  0
 22 46  1  0
 22 47  1  0
 22 48  1  0
 19 45  1  0
 18 44  1  0
 26 52  1  0
 25 49  1  0
 25 50  1  0
 25 51  1  0
 16 43  1  1
 14 41  1  0
 14 42  1  0
 12 39  1  6
 13 40  1  0
 11 38  1  6
 10 36  1  0
 10 37  1  0
  5 35  1  0
  4 34  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
 30 54  1  0
 30 55  1  0
 30 56  1  0
 27 53  1  0
M  END


  Mrv1533004171512292D          

 30 32  0  0  0  0            999 V2000
   -2.7512    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    2.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    1.1759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693   -1.7840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6242   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4492   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9341   -3.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7041   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4888   -1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6603   -0.7221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4449   -0.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6164    0.3398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0580   -1.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8865   -1.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4996   -2.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2842   -2.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8973   -2.6753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7258   -3.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4557   -1.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2403   -1.0614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4119   -0.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8426   -0.7643    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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  2  0  0  0  0
 21 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0177658

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1OC)C1OCC(O)C1COC(=O)C1=CC=C(OC)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H26O8/c1-25-17-7-5-13(9-19(17)27-3)21-15(16(23)12-29-21)11-30-22(24)14-6-8-18(26-2)20(10-14)28-4/h5-10,15-16,21,23H,11-12H2,1-4H3

> <INCHI_KEY>
NOFBZKYDNAOAQJ-UHFFFAOYSA-N

> <FORMULA>
C22H26O8

> <MOLECULAR_WEIGHT>
418.442

> <EXACT_MASS>
418.162767797

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
43.80734565306581

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[2-(3,4-dimethoxyphenyl)-4-hydroxyoxolan-3-yl]methyl 3,4-dimethoxybenzoate

> <ALOGPS_LOGP>
2.13

> <JCHEM_LOGP>
2.3352283556666666

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.000824645520133

> <JCHEM_PKA_STRONGEST_BASIC>
-3.235839300049493

> <JCHEM_POLAR_SURFACE_AREA>
92.68

> <JCHEM_REFRACTIVITY>
107.81329999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[2-(3,4-dimethoxyphenyl)-4-hydroxyoxolan-3-yl]methyl 3,4-dimethoxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -5.136   4.505   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.802   3.735   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.802   2.195   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.468   1.425   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.468  -0.115   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.802  -0.885   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.136  -0.115   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.136   1.425   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -6.469   2.195   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -6.469   3.735   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.802  -2.425   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.556  -3.330   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.032  -4.795   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.572  -4.795   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -5.477  -6.041   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -5.048  -3.330   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.512  -2.854   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -6.833  -1.348   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -8.297  -0.872   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -8.617   0.634   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -9.442  -1.903   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -9.121  -3.409   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -10.266  -4.439   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -11.731  -3.963   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0     -12.875  -4.994   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0     -12.555  -6.500   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -12.051  -2.457   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0     -13.515  -1.981   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0     -13.836  -0.475   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -10.906  -1.427   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    6   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   11   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   30                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   27                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   24   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   21                                                       
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

View in JSmol

Synonyms

Value	Source
[2-(3,4-Dimethoxyphenyl)-4-hydroxyoxolan-3-yl]methyl 3,4-dimethoxybenzoic acid	Generator

Chemical Formula

C₂₂H₂₆O₈

Average Mass

418.4420 Da

Monoisotopic Mass

418.16277 Da

IUPAC Name

[2-(3,4-dimethoxyphenyl)-4-hydroxyoxolan-3-yl]methyl 3,4-dimethoxybenzoate

Traditional Name

[2-(3,4-dimethoxyphenyl)-4-hydroxyoxolan-3-yl]methyl 3,4-dimethoxybenzoate

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1OC)C1OCC(O)C1COC(=O)C1=CC=C(OC)C(OC)=C1

InChI Identifier

InChI=1S/C22H26O8/c1-25-17-7-5-13(9-19(17)27-3)21-15(16(23)12-29-21)11-30-22(24)14-6-8-18(26-2)20(10-14)28-4/h5-10,15-16,21,23H,11-12H2,1-4H3

InChI Key

NOFBZKYDNAOAQJ-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

Species Name	Source	Reference
Magnolia praecocissima	LOTUS Database	35616633
Magnolia stellata	LOTUS Database	35616633

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

M-methoxybenzoic acid or derivatives
P-methoxybenzoic acid or derivatives
Benzoate ester
Dimethoxybenzene
O-dimethoxybenzene
Benzoyl
Phenoxy compound
Phenol ether
Anisole
Methoxybenzene
Alkyl aryl ether
Tetrahydrofuran
Secondary alcohol
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
Carboxylic acid derivative
Organoheterocyclic compound
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	2.13	ALOGPS
logP	2.34	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	14	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	92.68 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	107.81 m³·mol⁻¹	ChemAxon
Polarizability	43.81 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [2-(3,4-dimethoxyphenyl)-4-hydroxyoxolan-3-yl]methyl 3,4-dimethoxybenzoate (NP0177658)

MOL for NP0177658 ([2-(3,4-dimethoxyphenyl)-4-hydroxyoxolan-3-yl]methyl 3,4-dimethoxybenzoate)

3D MOL for NP0177658 ([2-(3,4-dimethoxyphenyl)-4-hydroxyoxolan-3-yl]methyl 3,4-dimethoxybenzoate)

3D SDF for NP0177658 ([2-(3,4-dimethoxyphenyl)-4-hydroxyoxolan-3-yl]methyl 3,4-dimethoxybenzoate)

3D-SDF for NP0177658 ([2-(3,4-dimethoxyphenyl)-4-hydroxyoxolan-3-yl]methyl 3,4-dimethoxybenzoate)

PDB for NP0177658 ([2-(3,4-dimethoxyphenyl)-4-hydroxyoxolan-3-yl]methyl 3,4-dimethoxybenzoate)

3D PDB for NP0177658 ([2-(3,4-dimethoxyphenyl)-4-hydroxyoxolan-3-yl]methyl 3,4-dimethoxybenzoate)

SMILES for NP0177658 ([2-(3,4-dimethoxyphenyl)-4-hydroxyoxolan-3-yl]methyl 3,4-dimethoxybenzoate)

INCHI for NP0177658 ([2-(3,4-dimethoxyphenyl)-4-hydroxyoxolan-3-yl]methyl 3,4-dimethoxybenzoate)

Structure for NP0177658 ([2-(3,4-dimethoxyphenyl)-4-hydroxyoxolan-3-yl]methyl 3,4-dimethoxybenzoate)

3D Structure for NP0177658 ([2-(3,4-dimethoxyphenyl)-4-hydroxyoxolan-3-yl]methyl 3,4-dimethoxybenzoate)