(4R,4aS,8aS)-3,4a,8,8-tetramethylspiro[5,6,7,8a-tetrahydronaphthalene-4,5'-oxolane]-1,2'-dione
PubChem CID: 101020761
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2(CCC(C)C3CCCCC32)C1 |
| Deep Smiles | O=CCC[C@@]O5)C=CC=O)[C@@H][C@]6C)CCCC6C)C)))))))))C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCC2(CCC(O)C3CCCCC32)O1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 516.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4R,4aS,8aS)-3,4a,8,8-tetramethylspiro[5,6,7,8a-tetrahydronaphthalene-4,5'-oxolane]-1,2'-dione |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H24O3 |
| Scaffold Graph Node Bond Level | O=C1CCC2(C=CC(=O)C3CCCCC32)O1 |
| Inchi Key | WNABRZDCNOLZTC-BHYGNILZSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | solidagolactone |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CC(C)=CC(C)=O |
| Compound Name | (4R,4aS,8aS)-3,4a,8,8-tetramethylspiro[5,6,7,8a-tetrahydronaphthalene-4,5'-oxolane]-1,2'-dione |
| Exact Mass | 276.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 276.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 276.4 |
| 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/C17H24O3/c1-11-10-12(18)14-15(2,3)7-5-8-16(14,4)17(11)9-6-13(19)20-17/h10,14H,5-9H2,1-4H3/t14-,16-,17+/m0/s1 |
| Smiles | CC1=CC(=O)[C@@H]2[C@@]([C@@]13CCC(=O)O3)(CCCC2(C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Solidago Canadensis (Plant) Rel Props:Reference:ISBN:9788185042145