Bicyclo(7.2.0)undecan-5-one, 10,10-dimethyl-2-methylene-, (1S,9R)-
PubChem CID: 10750808
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| Compound Synonyms | 289621-85-8, DTXSID50444354, Bicyclo[7.2.0]undecan-5-one, 10,10-dimethyl-2-methylene-, (1S,9R)-, (1S,9R)-10,10-dimethyl-2-methylidenebicyclo(7.2.0)undecan-5-one, (1S,9R)-10,10-dimethyl-2-methylidenebicyclo[7.2.0]undecan-5-one, Bicyclo(7.2.0)undecan-5-one, 10,10-dimethyl-2-methylene-, (1S,9R)-, DTXCID50395175, SVROROODYLVLSH-CHWSQXEVSA-N, 4-Desmethyl caryophyl-8(14)-en-5-one |
|---|---|
| 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 | CC1CCCC2CCC2C(C)CC1 |
| Np Classifier Class | Caryophyllane sesquiterpenoids |
| Deep Smiles | O=CCCC[C@@H][C@@H]C=C)CC9)))CC4C)C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | CC1CCC(O)CCCC2CCC12 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 288.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,9R)-10,10-dimethyl-2-methylidenebicyclo[7.2.0]undecan-5-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H22O |
| Scaffold Graph Node Bond Level | C=C1CCC(=O)CCCC2CCC12 |
| Inchi Key | SVROROODYLVLSH-CHWSQXEVSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | caryophylla-8(14)-en-5-one |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC(C)=O |
| Compound Name | Bicyclo(7.2.0)undecan-5-one, 10,10-dimethyl-2-methylene-, (1S,9R)- |
| 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 | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C14H22O/c1-10-7-8-11(15)5-4-6-13-12(10)9-14(13,2)3/h12-13H,1,4-9H2,2-3H3/t12-,13-/m1/s1 |
| Smiles | CC1(C[C@H]2[C@H]1CCCC(=O)CCC2=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 Pelargonium Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.12067128