NP-MRD: Showing NP-Card for [2-(2h-1,3-benzodioxol-5-yl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl acetate (NP0181141)

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Record Information

Version

2.0

Created at

2022-09-03 19:36:40 UTC

Updated at

2022-09-03 19:36:40 UTC

NP-MRD ID

NP0181141

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[2-(2h-1,3-benzodioxol-5-yl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl acetate

Description

[2-(2H-1,3-benzodioxol-5-yl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl acetate belongs to the class of organic compounds known as 7,9'-epoxylignans. These are lignans that contain the 7,9'-epoxylignan skeleton, which consists of a tetrahydrofuran that carries a phenyl group, a methyl group, and a benzyl group at the 2-, 3-, 4-position, respectively. [2-(2H-1,3-benzodioxol-5-yl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004271515322D          

 29 32  0  0  0  0            999 V2000
    8.7268    3.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9063    2.9312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4214    3.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6009    3.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1160    4.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2955    4.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9600    3.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3725    2.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    2.0124    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
    4.1530    3.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5399    3.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7114    4.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0983    5.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3137    4.8245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2699    5.8864    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
    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
    1.1387    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   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
    6.4516    4.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2720    5.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7570    4.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5774    4.4386    0.0000 O   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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 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  2  0  0  0  0
 14 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 17 25  1  0  0  0  0
  5 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
  3 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END

     RDKit          3D

 53 56  0  0  0  0  0  0  0  0999 V2000
    4.2330   -3.6172   -0.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1972   -2.6020   -0.8007 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8884   -1.3464   -0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5785   -1.0993    0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2848    0.1412    0.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8937    0.4323    1.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1738    1.1193   -0.0555 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0780    0.3611   -1.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2712    0.0204   -1.5113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7079   -0.1951   -0.1902 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0901   -0.5701   -0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8285   -0.1746    1.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1496   -0.4995    1.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8058   -1.2629    0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0959   -1.6887   -0.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7690   -1.3402   -0.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9855   -2.4397   -1.6332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2053   -2.6097   -0.9387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1007   -1.7477    0.1691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3251    1.1812    0.3734 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8657    2.3025   -0.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2047    2.6343   -0.2857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7666    3.1229    0.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2295    3.4555    0.9858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9954    3.2804    1.8688 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2543    1.1362    0.7404 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5423    0.8671    0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8563   -0.3740   -0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1301   -0.6867   -0.6084 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6854   -4.4272   -1.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3015   -3.2892   -1.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0570   -4.0437    0.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8767   -1.9141    0.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9336    1.1321    1.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608   -0.5246    1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5325    2.1733   -0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2891    1.1042   -2.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7576   -0.4884   -1.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0456   -0.9585    0.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3521    0.4293    1.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7091   -0.1769    2.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2033   -1.6610   -1.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0076   -2.2683   -1.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3298   -3.6730   -0.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4397    1.2701    1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6869    1.9890   -1.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2145    3.2239   -0.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6719    3.1017    1.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7682    2.9621    0.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3782    4.5535    0.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9814    2.0997    1.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3362    1.6089    0.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8810   -0.0234   -0.5620 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
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 19  1  0
 19 18  1  0
 18 17  1  0
 17 15  1  0
 15 16  2  0
  5 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 28  3  1  0
 20  7  1  0
 16 11  1  0
 15 14  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
  7 36  1  6
  8 37  1  0
  8 38  1  0
 10 39  1  1
 20 45  1  1
 21 46  1  0
 21 47  1  0
 24 48  1  0
 24 49  1  0
 24 50  1  0
 12 40  1  0
 13 41  1  0
 18 43  1  0
 18 44  1  0
 16 42  1  0
 26 51  1  0
 27 52  1  0
 29 53  1  0
M  END


  Mrv1533004271515322D          

 29 32  0  0  0  0            999 V2000
    8.7268    3.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9063    2.9312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4214    3.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6009    3.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1160    4.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2955    4.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9600    3.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3725    2.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8204    2.0124    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
    4.1530    3.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5399    3.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7114    4.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0983    5.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3137    4.8245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2699    5.8864    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
    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
    1.1387    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   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
    6.4516    4.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2720    5.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7570    4.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5774    4.4386    0.0000 O   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
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 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  2  0  0  0  0
 14 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 17 25  1  0  0  0  0
  5 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
  3 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0181141

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(CC2COC(C2COC(C)=O)C2=CC=C3OCOC3=C2)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C22H24O7/c1-13(23)26-11-17-16(7-14-3-5-18(24)20(8-14)25-2)10-27-22(17)15-4-6-19-21(9-15)29-12-28-19/h3-6,8-9,16-17,22,24H,7,10-12H2,1-2H3

> <INCHI_KEY>
MJVCVFLQZLVCHG-UHFFFAOYSA-N

> <FORMULA>
C22H24O7

> <MOLECULAR_WEIGHT>
400.427

> <EXACT_MASS>
400.152203113

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
42.10586910893548

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[2-(2H-1,3-benzodioxol-5-yl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl acetate

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
2.830905780333334

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.26375393761663

> <JCHEM_PKA_STRONGEST_BASIC>
-4.01328918098036

> <JCHEM_POLAR_SURFACE_AREA>
83.45000000000002

> <JCHEM_REFRACTIVITY>
103.66790000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[2-(2H-1,3-benzodioxol-5-yl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-15         0                                  
HETATM    1  C   UNK     0      16.290   5.633   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      14.758   5.472   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      13.853   6.717   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.322   6.557   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.417   7.802   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.885   7.641   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.259   6.235   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.029   4.901   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.998   3.756   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.752   5.914   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.608   6.945   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.928   8.451   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.784   9.482   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.319   9.006   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.104  10.988   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.126   1.597   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.126   4.089   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.043   9.209   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.574   9.370   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.480   8.124   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      16.011   8.285   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   28                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   26                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   17                                                  
CONECT   11   10    7   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   10   18   25                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   20   25                                                  
CONECT   25   24   17                                                       
CONECT   26    5   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27    3   29                                                  
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

View in JSmol

Synonyms

Value	Source
[2-(2H-1,3-Benzodioxol-5-yl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl acetic acid	Generator

Chemical Formula

C₂₂H₂₄O₇

Average Mass

400.4270 Da

Monoisotopic Mass

400.15220 Da

IUPAC Name

[2-(2H-1,3-benzodioxol-5-yl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl acetate

Traditional Name

[2-(2H-1,3-benzodioxol-5-yl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl acetate

CAS Registry Number

Not Available

SMILES

COC1=CC(CC2COC(C2COC(C)=O)C2=CC=C3OCOC3=C2)=CC=C1O

InChI Identifier

InChI=1S/C22H24O7/c1-13(23)26-11-17-16(7-14-3-5-18(24)20(8-14)25-2)10-27-22(17)15-4-6-19-21(9-15)29-12-28-19/h3-6,8-9,16-17,22,24H,7,10-12H2,1-2H3

InChI Key

MJVCVFLQZLVCHG-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 7,9'-epoxylignans. These are lignans that contain the 7,9'-epoxylignan skeleton, which consists of a tetrahydrofuran that carries a phenyl group, a methyl group, and a benzyl group at the 2-, 3-, 4-position, respectively.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Furanoid lignans

Sub Class

Tetrahydrofuran lignans

Direct Parent

7,9'-epoxylignans

Alternative Parents

Substituents

7,9p-epoxylignan
Methoxyphenol
Benzodioxole
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Tetrahydrofuran
Carboxylic acid ester
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Oxacycle
Ether
Dialkyl ether
Carboxylic acid derivative
Acetal
Organic oxygen compound
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Organic oxide
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	2.8	ALOGPS
logP	2.83	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	10.26	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	83.45 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	103.67 m³·mol⁻¹	ChemAxon
Polarizability	42.11 Å³	ChemAxon
Number of Rings	4	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

14237697

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [2-(2h-1,3-benzodioxol-5-yl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl acetate (NP0181141)

MOL for NP0181141 ([2-(2h-1,3-benzodioxol-5-yl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl acetate)

3D MOL for NP0181141 ([2-(2h-1,3-benzodioxol-5-yl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl acetate)

3D SDF for NP0181141 ([2-(2h-1,3-benzodioxol-5-yl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl acetate)

3D-SDF for NP0181141 ([2-(2h-1,3-benzodioxol-5-yl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl acetate)

PDB for NP0181141 ([2-(2h-1,3-benzodioxol-5-yl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl acetate)

3D PDB for NP0181141 ([2-(2h-1,3-benzodioxol-5-yl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl acetate)

SMILES for NP0181141 ([2-(2h-1,3-benzodioxol-5-yl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl acetate)

INCHI for NP0181141 ([2-(2h-1,3-benzodioxol-5-yl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl acetate)

Structure for NP0181141 ([2-(2h-1,3-benzodioxol-5-yl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl acetate)

3D Structure for NP0181141 ([2-(2h-1,3-benzodioxol-5-yl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl acetate)