alpha-Bisabolene epoxide
PubChem CID: 91747889
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | .alpha.-Bisabolene epoxide, FCTNIRISXRXNLP-GHXNOFRVSA-N |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 12.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CCCC2CC2)CC1 |
| Np Classifier Class | Bisabolane sesquiterpenoids |
| Deep Smiles | CC=CCCCC6))/C=CCCOC3C)C))))))/C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC(CCCC2CO2)CC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 322.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,2-dimethyl-3-[(Z)-3-(4-methylcyclohex-3-en-1-yl)but-2-enyl]oxirane |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | C1=CCC(C=CCC2CO2)CC1 |
| Inchi Key | FCTNIRISXRXNLP-GHXNOFRVSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | α-bisabolene epoxide |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C, CC1OC1(C)C, CC=C(C)C |
| Compound Name | alpha-Bisabolene epoxide |
| Exact Mass | 220.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 220.35 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H24O/c1-11-5-8-13(9-6-11)12(2)7-10-14-15(3,4)16-14/h5,7,13-14H,6,8-10H2,1-4H3/b12-7- |
| Smiles | CC1=CCC(CC1)/C(=C\CC2C(O2)(C)C)/C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Millefolium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1280419