(3aR,3bS,6S,6aR,6bS)-6-Isopropyl-3b-methyloctahydrocyclobuta[1,2:3,4]di[5]annulen-1(2H)-one
PubChem CID: 12313485
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Norbourbonone, (-)-Norbourbonone, PYUWACLOPFTHBV-UHFFFAOYSA-N, (3aR,3bS,6S,6aR,6bS)-6-Isopropyl-3b-methyloctahydrocyclobuta[1,2:3,4]di[5]annulen-1(2H)-one, Cyclobuta[1,2:3,4]dicyclopenten-1(2H)-one, 3,3a.alpha.,3b,4,5,6,6a.beta.,6b.alpha.-octahydro-6.beta.-isopropyl-3b.beta.-methyl-, Cyclobuta[1,2:3,4]dicyclopenten-1(2H)-one, octahydro-3b-methyl-6-(1-methylethyl)-, (3aR,3bS,6S,6aR,6bS)-, Cyclobuta[1,2:3,4]dicyclopenten-1(2H)-one, octahydro-3b-methyl-6-(1-methylethyl)-, [3aR-(3a.alpha.,3b.beta.,6.beta.,6a.beta.,6b.alpha.)]- |
|---|---|
| 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 | CC1CCC2C3CCCC3C12 |
| Np Classifier Class | Bourbonane sesquiterpenoids |
| Deep Smiles | CCCCCCC5CC=O)CCC75))))))C)))))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2C3CCCC3C12 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 306.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-methyl-10-propan-2-yltricyclo[5.3.0.02,6]decan-3-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H22O |
| Scaffold Graph Node Bond Level | O=C1CCC2C3CCCC3C12 |
| Inchi Key | PYUWACLOPFTHBV-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 11-nor bourbonan-1-one, 11-nor-bourbonan-1-one, 11-norbourbonanone |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O |
| Compound Name | (3aR,3bS,6S,6aR,6bS)-6-Isopropyl-3b-methyloctahydrocyclobuta[1,2:3,4]di[5]annulen-1(2H)-one |
| Exact Mass | 206.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 206.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 206.32 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C14H22O/c1-8(2)9-6-7-14(3)10-4-5-11(15)12(10)13(9)14/h8-10,12-13H,4-7H2,1-3H3 |
| Smiles | CC(C)C1CCC2(C1C3C2CCC3=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 Pelargonium Graveolens (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279