3beta,4beta,5-Trimethoxy-4'-hydroxy-(6:7)-2,2-dimethylpyranoflavan
PubChem CID: 636704
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| Compound Synonyms | 3beta,4beta,5-Trimethoxy-4'-hydroxy- (6:7)-2,2-dimethylpyranoflavan, LMPK12020218 |
|---|---|
| Topological Polar Surface Area | 66.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 584.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 4-[(6S,7S,8R)-5,6,7-trimethoxy-2,2-dimethyl-7,8-dihydro-6H-pyrano[3,2-g]chromen-8-yl]phenol |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C23H26O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KAMSUIMVPLJLGA-BAGYTPMASA-N |
| Fcsp3 | 0.391304347826087 |
| Logs | -3.413 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.692 |
| Compound Name | 3beta,4beta,5-Trimethoxy-4'-hydroxy-(6:7)-2,2-dimethylpyranoflavan |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 398.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 398.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 398.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.456827896551725 |
| Inchi | InChI=1S/C23H26O6/c1-23(2)11-10-15-16(29-23)12-17-18(20(15)25-3)21(26-4)22(27-5)19(28-17)13-6-8-14(24)9-7-13/h6-12,19,21-22,24H,1-5H3/t19-,21+,22-/m1/s1 |
| Smiles | CC1(C=CC2=C(C3=C(C=C2O1)O[C@@H]([C@H]([C@H]3OC)OC)C4=CC=C(C=C4)O)OC)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ventilago Leiocarpa (Plant) Rel Props:Source_db:cmaup_ingredients