((4aS,8S,8aR)-8-Isopropyl-5-methyl-3,4,4a,7,8,8a-hexahydronaphthalen-2-yl)methanol
PubChem CID: 14845386
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| Compound Synonyms | 15-Hydroxy-.alpha.-muurolene, DFIKBBWSGFHYMP-UHFFFAOYSA-N, ((4aS,8S,8aR)-8-Isopropyl-5-methyl-3,4,4a,7,8,8a-hexahydronaphthalen-2-yl)methanol, 2-Naphthalenemethanol, 3,4,4a,7,8,8a-hexahydro-5-methyl-8-(1-methylethyl)-, (4aS,8S,8aR)-, 2-Naphthalenemethanol, 3,4,4a,7,8,8a-hexahydro-5-methyl-8-(1-methylethyl)-, [4aS-(4a.alpha.,8.alpha.,8a.alpha.)]- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCCC2C1 |
| Np Classifier Class | Cadinane sesquiterpenoids |
| Deep Smiles | OCC=CCCCC6))C=CCC6CC)C)))))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2CCCCC2C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 311.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydronaphthalen-2-yl)methanol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | C1=CC2CCC=CC2CC1 |
| Inchi Key | DFIKBBWSGFHYMP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 4,9-muuroladien-15-ol |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CO |
| Compound Name | ((4aS,8S,8aR)-8-Isopropyl-5-methyl-3,4,4a,7,8,8a-hexahydronaphthalen-2-yl)methanol |
| Exact Mass | 220.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 220.35 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H24O/c1-10(2)13-6-4-11(3)14-7-5-12(9-16)8-15(13)14/h4,8,10,13-16H,5-7,9H2,1-3H3 |
| Smiles | CC1=CCC(C2C1CCC(=C2)CO)C(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Selinum Wallichianum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10662587