3,6,6,9-Bisepoxy-farnesa-1,7(14),10-triene
PubChem CID: 6429155
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| Compound Synonyms | 3,6,6,9-Bisepoxy-farnesa-1,7(14),10-triene, WKVFNUBTMXSGNM-UHFFFAOYSA-N, 3,6, 6,9-Bisepoxyfarnesa-1,7(14),10-triene, 3-epi-3,6,6,9-Bisepoxy-farnesa-1,7(14),10-triene, 9-epi-3,6,6,9-Bisepoxy-farnesa-1,7(14),10-triene, 3,9-diepi-3,6,6,9-Bisepoxy-farnesa-1,7(14),10-triene |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 18.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC12CCCC2 |
| Np Classifier Class | Farnesane sesquiterpenoids |
| Deep Smiles | C=CCC)CCCO5)OCCC5=C)))C=CC)C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCOC12CCCO2 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 378.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-ethenyl-2-methyl-9-methylidene-7-(2-methylprop-1-enyl)-1,6-dioxaspiro[4.4]nonane |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O2 |
| Scaffold Graph Node Bond Level | C=C1CCOC12CCCO2 |
| Inchi Key | WKVFNUBTMXSGNM-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 3,6,6,9-bis-epoxyfarnesa-1,7(14),10-triene, 3,6, 6,9-bisepoxy-farnesa-1,7(14),10-triene, 3,9-diepi-3,6, 6,9-bisepoxy-farnesa-1,7(14),10-triene, 3-epi-3,6, 6,9-bisepoxy-farnesa-1,7(14),10-triene, 9-epi-3,6, 6,9-bisepoxy-farnesa-1,7(14),10-triene |
| Esol Class | Soluble |
| Functional Groups | C=C1CCOC1(C)OC, C=CC, CC=C(C)C |
| Compound Name | 3,6,6,9-Bisepoxy-farnesa-1,7(14),10-triene |
| Exact Mass | 234.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 234.33 |
| 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/C15H22O2/c1-6-14(5)7-8-15(17-14)12(4)10-13(16-15)9-11(2)3/h6,9,13H,1,4,7-8,10H2,2-3,5H3 |
| Smiles | CC(=CC1CC(=C)C2(O1)CCC(O2)(C)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 Ajania Fruticulosa (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199903/04)14:2<112::aid-ffj786>3.0.co;2-1 - 2. Outgoing r'ship
FOUND_INto/from Tanacetum Nubigenum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2008.10643659