Oxidoselina-1,3,7(11)-trien-8-one
PubChem CID: 91750195
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| Compound Synonyms | Oxidoselina-1,3,7(11)-trien-8-one, LGXDZGLEPFLCIY-XGTXGMFGSA-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 | CC1CC2CCCCC2CC12CC2 |
| Np Classifier Class | Eremophilane sesquiterpenoids |
| Deep Smiles | CC=CC=C[C@]C6CCOC3C)C)))C=O)C6)))))C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2CCCCC2CC12CO2 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 458.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (8aS)-3',3',5,8a-tetramethylspiro[4,4a-dihydro-1H-naphthalene-3,2'-oxirane]-2-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H20O2 |
| Scaffold Graph Node Bond Level | O=C1CC2C=CC=CC2CC12CO2 |
| Inchi Key | LGXDZGLEPFLCIY-XGTXGMFGSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | oxidoselina-1,3,7(11 )-trien-8-one, oxidoselina-1,3,7(11)-trien-8-one |
| Esol Class | Soluble |
| Functional Groups | CC(=O)C1(C)OC1(C)C, CC1=CC=CCC1 |
| Compound Name | Oxidoselina-1,3,7(11)-trien-8-one |
| Exact Mass | 232.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 232.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 232.32 |
| 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/C15H20O2/c1-10-6-5-7-14(4)9-12(16)15(8-11(10)14)13(2,3)17-15/h5-7,11H,8-9H2,1-4H3/t11?,14-,15?/m1/s1 |
| Smiles | CC1=CC=C[C@]2(C1CC3(C(=O)C2)C(O3)(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 Eugenia Uniflora (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9700664