12-Acetoxycaryophyllene-4,5-epoxide
PubChem CID: 6429035
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| Compound Synonyms | 12-Acetoxycaryophyllene-4,5-epoxide, JXTAVNIIVRAIGB-UHFFFAOYSA-N |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 38.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCC2CCC2CC2C1 |
| Np Classifier Class | Caryophyllane sesquiterpenoids |
| Deep Smiles | CC=O)OCCCCCOC3CCCC%10CC4C)C)))))))C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CCC2CCC2OC2C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 403.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (4,12,12-trimethyl-5-oxatricyclo[8.2.0.04,6]dodecan-9-yl)methyl acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H28O3 |
| Scaffold Graph Node Bond Level | C1CC2CCC2CCC2OC2C1 |
| Inchi Key | JXTAVNIIVRAIGB-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 12-acetoxycaryophyllene-4,5-epoxide |
| Esol Class | Soluble |
| Functional Groups | CC1OC1(C)C, COC(C)=O |
| Compound Name | 12-Acetoxycaryophyllene-4,5-epoxide |
| Exact Mass | 280.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 280.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 280.4 |
| 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/C17H28O3/c1-11(18)19-10-12-5-6-15-17(4,20-15)8-7-14-13(12)9-16(14,2)3/h12-15H,5-10H2,1-4H3 |
| Smiles | CC(=O)OCC1CCC2C(O2)(CCC3C1CC3(C)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 Ageratina Adenophora (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199711/12)12:6<387::aid-ffj677>3.0.co;2-f