[(1R,4S,9S)-11,11-dimethyl-8-methylidene-4-bicyclo[7.2.0]undecanyl]methanol
PubChem CID: 10036514
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| Compound Synonyms | CHEMBL501643 |
|---|---|
| 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 | CC1CCCCCCC2CCC12 |
| Np Classifier Class | Caryophyllane sesquiterpenoids |
| Deep Smiles | OC[C@H]CCCC=C)[C@@H][C@@H]CC9))CC4)C)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCCCCCC2CCC12 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 267.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1R,4S,9S)-11,11-dimethyl-8-methylidene-4-bicyclo[7.2.0]undecanyl]methanol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H26O |
| Scaffold Graph Node Bond Level | C=C1CCCCCCC2CCC12 |
| Inchi Key | QPKKKWDNDWSIRV-BFHYXJOUSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 14-hydroxy-4,5-dihydro-β-caryophyllene |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CO |
| Compound Name | [(1R,4S,9S)-11,11-dimethyl-8-methylidene-4-bicyclo[7.2.0]undecanyl]methanol |
| Exact Mass | 222.198 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.198 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 222.37 |
| 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/C15H26O/c1-11-5-4-6-12(10-16)7-8-14-13(11)9-15(14,2)3/h12-14,16H,1,4-10H2,2-3H3/t12-,13+,14+/m0/s1 |
| Smiles | CC1(C[C@H]2[C@H]1CC[C@H](CCCC2=C)CO)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 Pelargonium Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.12067128