(1R,3R,4R,4aS,8aS)-4-[(3R)-3-hydroxy-3-methylpent-4-enyl]-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,3-diol
PubChem CID: 11723789
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCCC2C1 |
| Np Classifier Class | Labdane diterpenoids |
| Deep Smiles | C=C[C@@]CC[C@H][C@]C)O)C[C@H][C@@H][C@]6C)CCCC6C)C)))))))O)))))))O)C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2CCCCC2C1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 460.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,3R,4R,4aS,8aS)-4-[(3R)-3-hydroxy-3-methylpent-4-enyl]-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,3-diol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H36O3 |
| Scaffold Graph Node Bond Level | C1CCC2CCCCC2C1 |
| Inchi Key | AEXNNCDBIIWLDH-CCEQCLNRSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 6β-hydroxysclareol |
| Esol Class | Moderately soluble |
| Functional Groups | C=CC, CO |
| Compound Name | (1R,3R,4R,4aS,8aS)-4-[(3R)-3-hydroxy-3-methylpent-4-enyl]-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalene-1,3-diol |
| Exact Mass | 324.266 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 324.266 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 324.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H36O3/c1-7-18(4,22)12-9-15-19(5)11-8-10-17(2,3)16(19)14(21)13-20(15,6)23/h7,14-16,21-23H,1,8-13H2,2-6H3/t14-,15-,16+,18+,19-,20-/m1/s1 |
| Smiles | C[C@]12CCCC([C@@H]1[C@@H](C[C@@]([C@@H]2CC[C@](C)(C=C)O)(C)O)O)(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Moorcroftiana (Plant) Rel Props:Reference:ISBN:9788172363093