(1R,4S,6S)-4,7,7-Trimethylbicyclo[4.1.0]heptan-3-one
PubChem CID: 107515
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| Compound Synonyms | (1R,4S,6S)-4,7,7-Trimethylbicyclo(4.1.0)heptan-3-one, (1R,4S,6S)-4,7,7-trimethylbicyclo[4.1.0]heptan-3-one, 4176-04-9, EINECS 224-043-1, (1R*,4S*,6S*)-4,7,7-Trimethyl-bicyclo[4.1.0]heptan-3-one, (1R-(1alpha,4alpha,6alpha)-4,7,7-Trimethylbicyclo(4.1.0)heptan-3-one |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC2C1 |
| Np Classifier Class | Carane monoterpenoids |
| Deep Smiles | C[C@H]C[C@H][C@@H]CC6=O)))C3C)C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2CC2C1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 205.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,4S,6S)-4,7,7-trimethylbicyclo[4.1.0]heptan-3-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16O |
| Scaffold Graph Node Bond Level | O=C1CCC2CC2C1 |
| Inchi Key | ABSCYWMYRVUUIC-BIIVOSGPSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | trans-4-caranone |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O |
| Compound Name | (1R,4S,6S)-4,7,7-Trimethylbicyclo[4.1.0]heptan-3-one |
| Exact Mass | 152.12 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 152.12 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 152.23 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H16O/c1-6-4-7-8(5-9(6)11)10(7,2)3/h6-8H,4-5H2,1-3H3/t6-,7-,8+/m0/s1 |
| Smiles | C[C@H]1C[C@H]2[C@H](C2(C)C)CC1=O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Solanum Americanum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.895194