(6S)-2,2-dimethyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]oxan-3-one
PubChem CID: 102582076
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(C2CCCCC2)CC1 |
| Np Classifier Class | Bisabolane sesquiterpenoids |
| Deep Smiles | CC=CC[C@H]CC6))[C@@H]CCC=O)CO6)C)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Oxanes |
| Scaffold Graph Node Level | OC1CCC(C2CCCCC2)OC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 315.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (6S)-2,2-dimethyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]oxan-3-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H22O2 |
| Scaffold Graph Node Bond Level | O=C1CCC(C2CC=CCC2)OC1 |
| Inchi Key | KGTOYGJSRYRTBM-NEPJUHHUSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | alpha-bisabolone oxide a, alpha-bisaboloneoxide-a |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CC=C(C)C, COC |
| Compound Name | (6S)-2,2-dimethyl-6-[(1S)-4-methylcyclohex-3-en-1-yl]oxan-3-one |
| Exact Mass | 222.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 222.32 |
| 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/C14H22O2/c1-10-4-6-11(7-5-10)12-8-9-13(15)14(2,3)16-12/h4,11-12H,5-9H2,1-3H3/t11-,12+/m1/s1 |
| Smiles | CC1=CC[C@H](CC1)[C@@H]2CCC(=O)C(O2)(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 Matricaria Chamomilla (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279