(2S,4S,4aS)-4-(3-hydroxy-3-methylpent-4-enyl)-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
PubChem CID: 91748731
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 7.alpha.-hydroxymanool, QBGCJSNIPHJJCV-KIUPKQPVSA-N |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Labdane diterpenoids |
| Deep Smiles | C=CCCC[C@H]C[C@H]O)CC[C@@]6C)CC=C)CC6))))))C)C)))))))O)C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | CC1CCC2CCCCC2C1 |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 453.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2S,4S,4aS)-4-(3-hydroxy-3-methylpent-4-enyl)-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 4.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H34O2 |
| Scaffold Graph Node Bond Level | C=C1CCC2CCCCC2C1 |
| Inchi Key | QBGCJSNIPHJJCV-KIUPKQPVSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 7-α-hydroxy-manool |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, C=CC, CO |
| Compound Name | (2S,4S,4aS)-4-(3-hydroxy-3-methylpent-4-enyl)-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol |
| Exact Mass | 306.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.256 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 306.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H34O2/c1-7-19(5,22)11-10-15-12-17(21)18(3,4)16-9-8-14(2)13-20(15,16)6/h7,15-17,21-22H,1-2,8-13H2,3-6H3/t15-,16?,17-,19?,20-/m0/s1 |
| Smiles | C[C@@]12CC(=C)CCC1C([C@H](C[C@@H]2CCC(C)(C=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 Verbascum Thapsus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644063