(4S,4aS,8aS)-4,8a-dimethyl-1,2,3,4,5,8-hexahydronaphthalen-4a-ol
PubChem CID: 11084487
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| 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 | Eudesmane sesquiterpenoids |
| Deep Smiles | C[C@H]CCC[C@@][C@]6O)CC=CC6)))))C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC2CCCCC2C1 |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 233.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4S,4aS,8aS)-4,8a-dimethyl-1,2,3,4,5,8-hexahydronaphthalen-4a-ol |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H20O |
| Scaffold Graph Node Bond Level | C1=CCC2CCCCC2C1 |
| Inchi Key | COFTVDLZYIBNEL-TUAOUCFPSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | dehydrogeosmin |
| Esol Class | Soluble |
| Functional Groups | CC=CC, CO |
| Compound Name | (4S,4aS,8aS)-4,8a-dimethyl-1,2,3,4,5,8-hexahydronaphthalen-4a-ol |
| Exact Mass | 180.151 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 180.151 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 180.29 |
| 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/C12H20O/c1-10-6-5-8-11(2)7-3-4-9-12(10,11)13/h3-4,10,13H,5-9H2,1-2H3/t10-,11+,12-/m0/s1 |
| Smiles | C[C@H]1CCC[C@@]2([C@@]1(CC=CC2)O)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 Verbascum Thapsus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644063