(E)-beta-10,11-Dihydro-10,11-epoxyfarnesene
PubChem CID: 6429137
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| Compound Synonyms | (E)-.beta.-10,11-Dihydro-10,11-epoxyfarnesene, SCHEMBL13090443, VLCSIBCFYWQTOS-UKTHLTGXSA-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 | C1CC1 |
| Np Classifier Class | Acyclic monoterpenoids, Farnesane sesquiterpenoids |
| Deep Smiles | C=CC=C)CC/C=C/CCCOC3C)C))))))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CO1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 297.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,2-dimethyl-3-[(3E)-3-methyl-7-methylidenenona-3,8-dienyl]oxirane |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | C1CO1 |
| Inchi Key | VLCSIBCFYWQTOS-UKTHLTGXSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | (e)-β-10,11-dihydro-10,11-epoxyfarnesene |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C, C=CC(=C)C, CC1OC1(C)C |
| Compound Name | (E)-beta-10,11-Dihydro-10,11-epoxyfarnesene |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H24O/c1-6-12(2)8-7-9-13(3)10-11-14-15(4,5)16-14/h6,9,14H,1-2,7-8,10-11H2,3-5H3/b13-9+ |
| Smiles | C/C(=C\CCC(=C)C=C)/CCC1C(O1)(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids, Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199909/10)14:5<268::aid-ffj823>3.0.co;2-z