6,12-Epoxy-elema-1,3-diene
PubChem CID: 6428360
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| Compound Synonyms | 6,12-Epoxy-elema-1,3-diene, WHGDEUFMJMWQGK-QKGCVVFFSA-N |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 9.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Np Classifier Class | Elemane sesquiterpenoids |
| Deep Smiles | C=C[C@]C)CC[C@@H][C@@H][C@H]6C=C)C)))OC[C@H]5C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2OCCC2C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 307.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3S,3aS,6S,7S,7aS)-6-ethenyl-3,6-dimethyl-7-prop-1-en-2-yl-3,3a,4,5,7,7a-hexahydro-2H-1-benzofuran |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | C1CCC2OCCC2C1 |
| Inchi Key | WHGDEUFMJMWQGK-QKGCVVFFSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 6,12-epoxyelema-1,3-diene,eremophil-1(10) |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, C=CC, COC |
| Compound Name | 6,12-Epoxy-elema-1,3-diene |
| 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 | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H24O/c1-6-15(5)8-7-12-11(4)9-16-14(12)13(15)10(2)3/h6,11-14H,1-2,7-9H2,3-5H3/t11-,12+,13-,14+,15-/m1/s1 |
| Smiles | C[C@@H]1CO[C@H]2[C@H]1CC[C@@]([C@@H]2C(=C)C)(C)C=C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
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