Cyclocopacamphenol
PubChem CID: 527162
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| Compound Synonyms | Cyclocopacamphenol, TUWGUUUUJAXUPF-UHFFFAOYSA-N, (2S)-2-((1R,3aR,4R,5S,7aS)-1,7a-Dimethyloctahydro-1H-1,2,4-(epimethanetriyl)inden-5-yl)propan-1-ol, 1,2,4-Metheno-1H-indene-5-ethanol, octahydro-.beta.,1,7a-trimethyl-, (.beta.S,1S,2S,3aR,4R,5S,7aS,8R)-, 1.alpha.,2.alpha.,4-Methenoindan-5-ethanol, 3a.beta.,4.beta.,5.alpha.,6,7,7a-hexahydro-.beta.,1,7a.beta.-trimethyl- |
|---|---|
| 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 | C1CC2C3CC4C2C4C3C1 |
| Np Classifier Class | Sativane sesquiterpenoids, Sinularane sesquiterpenoids |
| Deep Smiles | OCCCCCCCC6CCC63C))C5)))))C)))))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2C3CC4C2C4C3C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 351.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(1,2-dimethyl-8-tetracyclo[4.4.0.02,4.03,7]decanyl)propan-1-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | C1CC2C3CC4C2C4C3C1 |
| Inchi Key | TUWGUUUUJAXUPF-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | cyclocopacamphenol |
| Esol Class | Soluble |
| Functional Groups | CO |
| Compound Name | Cyclocopacamphenol |
| 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 | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H24O/c1-8(7-16)9-4-5-14(2)10-6-11-13(12(9)10)15(11,14)3/h8-13,16H,4-7H2,1-3H3 |
| Smiles | CC(CO)C1CCC2(C3C1C4C2(C4C3)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 Chrysopogon Zizanioides (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788172362140; ISBN:9788183602525