NP-MRD: Showing NP-Card for (3s,4s)-4-[(r)-(7-hydroxy-2h-1,3-benzodioxol-5-yl)(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one (NP0168014)

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Record Information

Version

1.0

Created at

2022-09-03 03:42:59 UTC

Updated at

2022-09-03 03:42:59 UTC

NP-MRD ID

NP0168014

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,4s)-4-[(r)-(7-hydroxy-2h-1,3-benzodioxol-5-yl)(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one

Description

(3S,4S)-4-[(R)-(7-hydroxy-2H-1,3-benzodioxol-5-yl)(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. (3s,4s)-4-[(r)-(7-hydroxy-2h-1,3-benzodioxol-5-yl)(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one is found in Peperomia heyneana. Based on a literature review very few articles have been published on (3S,4S)-4-[(R)-(7-hydroxy-2H-1,3-benzodioxol-5-yl)(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032205432D          

 30 33  0  0  1  0            999 V2000
    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 O   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
    4.0668    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  1  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
    2.6378   -0.1271    0.0000 O   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
    1.1387    2.1904    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    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5349    2.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0869    1.6579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6744    0.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0100    0.1898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8675    1.1150    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2544    0.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    5.6479    0.0000 C   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
    4.0668    5.6479    0.0000 O   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
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 17  6  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  1  0  0  0
  5 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  2  0  0  0  0
  3 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END

     RDKit          3D

 54 57  0  0  0  0  0  0  0  0999 V2000
    4.2263   -0.4490   -3.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6299   -0.3218   -2.0787 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9181   -0.2459   -0.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5787   -0.6657   -0.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8453   -0.5854    0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5643   -0.9937    0.3242 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4791    0.1768    0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5239    0.7693   -1.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3797    1.8344   -1.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3914    2.4046   -2.6272 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1904    2.3284   -0.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1573    1.7453    0.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3049    0.6893    1.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0579    2.4163    1.7248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4065    3.6175    1.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1173    3.3794   -0.3254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9756   -2.2683   -0.2426 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8567   -2.6094   -1.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8864   -3.5956   -1.9060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9377   -3.3727   -1.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0557   -3.9001   -1.1379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4905   -2.4166   -0.0127 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7904   -2.9191    1.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4662   -0.0641    1.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7780    0.3562    1.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3600    0.8704    2.4611 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6392    0.9790    3.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5131    0.2758    0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8272    0.7042    0.1747 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0862    2.0706   -0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3187   -0.7523   -3.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7610   -1.2821   -3.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1898    0.4356   -3.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1499   -1.0576   -1.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6956   -1.1721    1.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8919    0.4209   -1.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0162    3.1842   -2.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2897    0.2413    2.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4772    3.7921    1.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7938    4.4568    1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5447   -3.1016    0.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0893   -3.2133   -1.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0150   -1.8764   -2.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0095   -1.4521   -0.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1294   -3.7342    1.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8666   -2.0849    2.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8202   -3.3688    1.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9482    0.0321    2.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8920    1.7970    3.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3415    1.2209    4.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1373    0.0310    3.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1056    2.2005   -0.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9467    2.7068    0.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3674    2.3659   -0.9486 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 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 25 28  2  0
 28 29  1  0
 29 30  1  0
  5  6  1  0
  6 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 16  1  0
 16 15  1  0
 15 14  1  0
 14 12  1  0
 12 13  2  0
 28  3  1  0
 22 17  1  0
 13  7  1  0
 12 11  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
 24 48  1  0
 27 49  1  0
 27 50  1  0
 27 51  1  0
 30 52  1  0
 30 53  1  0
 30 54  1  0
  6 35  1  1
 17 41  1  1
 18 42  1  0
 18 43  1  0
 22 44  1  6
 23 45  1  0
 23 46  1  0
 23 47  1  0
  8 36  1  0
 10 37  1  0
 15 39  1  0
 15 40  1  0
 13 38  1  0
M  END


  Mrv1652309032205432D          

 30 33  0  0  1  0            999 V2000
    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 O   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
    4.0668    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  1  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
    2.6378   -0.1271    0.0000 O   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
    1.1387    2.1904    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    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5349    2.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0869    1.6579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6744    0.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0100    0.1898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8675    1.1150    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2544    0.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    5.6479    0.0000 C   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
    4.0668    5.6479    0.0000 O   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
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 17  6  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  1  0  0  0
  5 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  2  0  0  0  0
  3 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0168014

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC(OC)=C1OC)[C@H]([C@@H]1COC(=O)[C@H]1C)C1=CC(O)=C2OCOC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H24O8/c1-11-14(9-28-22(11)24)19(12-5-15(23)20-18(8-12)29-10-30-20)13-6-16(25-2)21(27-4)17(7-13)26-3/h5-8,11,14,19,23H,9-10H2,1-4H3/t11-,14+,19+/m0/s1

> <INCHI_KEY>
BDTQRNLZMXMMNK-GEDNVKPRSA-N

> <FORMULA>
C22H24O8

> <MOLECULAR_WEIGHT>
416.426

> <EXACT_MASS>
416.147117733

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
42.53726617926337

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,4S)-4-[(R)-(7-hydroxy-2H-1,3-benzodioxol-5-yl)(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
2.903360465999999

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.73243664624375

> <JCHEM_PKA_STRONGEST_BASIC>
-4.279794156974256

> <JCHEM_POLAR_SURFACE_AREA>
92.68

> <JCHEM_REFRACTIVITY>
105.8312

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4S)-4-[(R)-(7-hydroxy-2H-1,3-benzodioxol-5-yl)(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      10.259  10.543   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      10.259   9.003   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.925   8.233   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.925   6.693   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.591   5.923   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.924  -0.237   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.126   4.089   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.126   1.597   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       8.925   3.613   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.332   4.239   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      11.362   3.095   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      10.592   1.761   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      11.219   0.354   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       9.086   2.081   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.941   1.051   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.258   6.693   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.258   8.233   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.924   9.003   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.924  10.543   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.591   9.003   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       7.591  10.543   0.000  0.00  0.00           O+0
HETATM   30  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   24                                                  
CONECT    6    5    7   17                                                  
CONECT    7    6    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   16                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12    7                                                       
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17    6   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   17   23                                                  
CONECT   23   22                                                            
CONECT   24    5   25                                                       
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25    3   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₄O₈

Average Mass

416.4260 Da

Monoisotopic Mass

416.14712 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC(OC)=C1OC)[C@H]([C@@H]1COC(=O)[C@H]1C)C1=CC(O)=C2OCOC2=C1

InChI Identifier

InChI=1S/C22H24O8/c1-11-14(9-28-22(11)24)19(12-5-15(23)20-18(8-12)29-10-30-20)13-6-16(25-2)21(27-4)17(7-13)26-3/h5-8,11,14,19,23H,9-10H2,1-4H3/t11-,14+,19+/m0/s1

InChI Key

BDTQRNLZMXMMNK-GEDNVKPRSA-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
Peperomia heyneana	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodioxoles

Sub Class

Not Available

Direct Parent

Benzodioxoles

Alternative Parents

Substituents

Benzodioxole
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Gamma butyrolactone
Tetrahydrofuran
Carboxylic acid ester
Lactone
Acetal
Oxacycle
Carboxylic acid derivative
Ether
Monocarboxylic acid or derivatives
Organic oxygen compound
Carbonyl group
Organic oxide
Organooxygen compound
Hydrocarbon derivative
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

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

162903534

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3s,4s)-4-[(r)-(7-hydroxy-2h-1,3-benzodioxol-5-yl)(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one (NP0168014)

MOL for NP0168014 ((3s,4s)-4-[(r)-(7-hydroxy-2h-1,3-benzodioxol-5-yl)(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one)

3D MOL for NP0168014 ((3s,4s)-4-[(r)-(7-hydroxy-2h-1,3-benzodioxol-5-yl)(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one)

3D SDF for NP0168014 ((3s,4s)-4-[(r)-(7-hydroxy-2h-1,3-benzodioxol-5-yl)(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one)

3D-SDF for NP0168014 ((3s,4s)-4-[(r)-(7-hydroxy-2h-1,3-benzodioxol-5-yl)(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one)

PDB for NP0168014 ((3s,4s)-4-[(r)-(7-hydroxy-2h-1,3-benzodioxol-5-yl)(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one)

3D PDB for NP0168014 ((3s,4s)-4-[(r)-(7-hydroxy-2h-1,3-benzodioxol-5-yl)(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one)

SMILES for NP0168014 ((3s,4s)-4-[(r)-(7-hydroxy-2h-1,3-benzodioxol-5-yl)(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one)

INCHI for NP0168014 ((3s,4s)-4-[(r)-(7-hydroxy-2h-1,3-benzodioxol-5-yl)(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one)

Structure for NP0168014 ((3s,4s)-4-[(r)-(7-hydroxy-2h-1,3-benzodioxol-5-yl)(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one)

3D Structure for NP0168014 ((3s,4s)-4-[(r)-(7-hydroxy-2h-1,3-benzodioxol-5-yl)(3,4,5-trimethoxyphenyl)methyl]-3-methyloxolan-2-one)