(-)-3,4-Dimethoxy-3,4-desmethylenedioxycubebin
PubChem CID: 10044788
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | (-)-3,4-dimethoxy-3,4-desmethylenedioxycubebin, CHEBI:65685, 9-hydroxy-3',4'-dimethoxy-3,4-methylenedioxy-9,9'-epoxylignan, (3R,4R)-3-(1,3-benzodioxol-5-ylmethyl)-4-(3,4-dimethoxybenzyl)tetrahydrofuran-2-ol, (3R,4R)-3-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-ol, 3-(2H-1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-ol, (3R,4R)-3-(1,3-benzodioxol-5-ylmethyl)-4-((3,4-dimethoxyphenyl)methyl)oxolan-2-ol, Q27134168 |
|---|---|
| Topological Polar Surface Area | 66.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 474.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3R,4R)-3-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C21H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VHLUROMCVXTWNM-PTHSTZKBSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -4.594 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.067 |
| Compound Name | (-)-3,4-Dimethoxy-3,4-desmethylenedioxycubebin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 372.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 372.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.293174288888889 |
| Inchi | InChI=1S/C21H24O6/c1-23-17-5-3-13(9-19(17)24-2)7-15-11-25-21(22)16(15)8-14-4-6-18-20(10-14)27-12-26-18/h3-6,9-10,15-16,21-22H,7-8,11-12H2,1-2H3/t15-,16+,21?/m0/s1 |
| Smiles | COC1=C(C=C(C=C1)C[C@H]2COC([C@@H]2CC3=CC4=C(C=C3)OCO4)O)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Piper Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients