CID 14038847
PubChem CID: 14038847
Connections displayed (default: 10).
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| Compound Synonyms | beta-Oplopenone, Q67879728 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CCCC12 |
| Np Classifier Class | Oplopane sesquiterpenoids |
| Deep Smiles | CC[C@@H]CCC=C)[C@H][C@H]6[C@H]CC5))C=O)C)))))))))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCCC2CCCC12 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 303.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 1-[(1S,3aR,7S,7aS)-4-methylidene-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]ethanone |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | C=C1CCCC2CCCC12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YKWVCZPTAAKDIY-XQLPTFJDSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8 |
| Logs | -3.805 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.115 |
| Synonyms | beta-oplopenone, β- oplopenone, β-oplopenone |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC(C)=O |
| Compound Name | CID 14038847 |
| Prediction Hob Swissadme | 0.0 |
| 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 | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.2981071999999996 |
| Inchi | InChI=1S/C15H24O/c1-9(2)12-6-5-10(3)13-7-8-14(11(4)16)15(12)13/h9,12-15H,3,5-8H2,1-2,4H3/t12-,13-,14+,15-/m0/s1 |
| Smiles | CC(C)[C@@H]1CCC(=C)[C@H]2[C@H]1[C@H](CC2)C(=O)C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
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