Carvenone oxide
PubChem CID: 549742
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Carvenone oxide, 5729-99-7, DTXSID30338540, 7-Oxabicyclo[4.1.0]heptan-2-one, 3-methyl-6-(1-methylethyl)-, SCHEMBL13846235, DTXCID90289625, ROVXCLHKSQINCN-UHFFFAOYSA-N, 6-Isopropyl-3-methyl-7-oxabicyclo[4.1.0]heptan-2-one # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 29.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CC12 |
| Np Classifier Class | Menthane monoterpenoids |
| Deep Smiles | O=CCC)CCCC6O3))CC)C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Oxepanes |
| Scaffold Graph Node Level | OC1CCCC2OC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 222.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methyl-6-propan-2-yl-7-oxabicyclo[4.1.0]heptan-2-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16O2 |
| Scaffold Graph Node Bond Level | O=C1CCCC2OC12 |
| Inchi Key | ROVXCLHKSQINCN-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | carvenone oxide |
| Esol Class | Soluble |
| Functional Groups | CC(=O)C1OC1(C)C |
| Compound Name | Carvenone oxide |
| Exact Mass | 168.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 168.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 168.23 |
| 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/C10H16O2/c1-6(2)10-5-4-7(3)8(11)9(10)12-10/h6-7,9H,4-5H2,1-3H3 |
| Smiles | CC1CCC2(C(C1=O)O2)C(C)C |
| 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 Achillea Santolina (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1147 - 2. Outgoing r'ship
FOUND_INto/from Dysphania Ambrosioides (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9712118