13-nor-7,8-Epoxy-eremophil-1(10)-en-11-one
PubChem CID: 6428345
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| Compound Synonyms | 13-nor-7,8-Epoxy-eremophil-1(10)-en-11-one, OQXGSYYUEPULKW-WBMYTEFPSA-N |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 29.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CC3CC3CC2C1 |
| Np Classifier Class | Eremophilane sesquiterpenoids |
| Deep Smiles | C[C@@H]CCC=C[C@@]6C)C[C@@]O[C@@H]3C7)))C=O)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Oxepanes |
| Scaffold Graph Node Level | C1CCC2CC3OC3CC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 384.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 1-[(1aS,2aS,3R,7aR)-2a,3-dimethyl-2,3,4,5,7,7a-hexahydronaphtho[2,3-b]oxiren-1a-yl]ethanone |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H20O2 |
| Scaffold Graph Node Bond Level | C1=C2CC3OC3CC2CCC1 |
| Inchi Key | OQXGSYYUEPULKW-WBMYTEFPSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 13-nor-7,8-epoxy-eremophil-1(10)-en-11-one |
| Esol Class | Soluble |
| Functional Groups | CC(=O)[C@@]1(C)O[C@@H]1C, CC=C(C)C |
| Compound Name | 13-nor-7,8-Epoxy-eremophil-1(10)-en-11-one |
| Exact Mass | 220.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 220.31 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C14H20O2/c1-9-5-4-6-11-7-12-14(16-12,10(2)15)8-13(9,11)3/h6,9,12H,4-5,7-8H2,1-3H3/t9-,12-,13+,14-/m1/s1 |
| Smiles | C[C@@H]1CCC=C2[C@]1(C[C@]3([C@@H](C2)O3)C(=O)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
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FOUND_INto/from Chrysopogon Zizanioides (Plant) Rel Props:Reference:ISBN:9788171360536