beta-Acorenol
PubChem CID: 6430766
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| Compound Synonyms | .beta.-Acorenol, ZHMYLLJMCGLTQY-UEWDXFNNSA-N |
|---|---|
| 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 | CC1CCC2(CCCC2)CC1 |
| Np Classifier Class | Acorane sesquiterpenoids |
| Deep Smiles | C=CCCCCC6))[C@@H]C)CCC5CO)C)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | CC1CCC2(CCCC2)CC1 |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 280.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 2-[(1S)-1-methyl-8-methylidenespiro[4.5]decan-4-yl]propan-2-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H26O |
| Scaffold Graph Node Bond Level | C=C1CCC2(CCCC2)CC1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZHMYLLJMCGLTQY-UEWDXFNNSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8666666666666667 |
| Logs | -2.487 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.508 |
| Synonyms | β-acorenol |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CO |
| Compound Name | beta-Acorenol |
| Prediction Hob Swissadme | 1.0 |
| 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 | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.5782064 |
| Inchi | InChI=1S/C15H26O/c1-11-7-9-15(10-8-11)12(2)5-6-13(15)14(3,4)16/h12-13,16H,1,5-10H2,2-4H3/t12-,13?/m0/s1 |
| Smiles | C[C@H]1CCC(C12CCC(=C)CC2)C(C)(C)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
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