(3S,3aR,6aR,9aR,9bR)-6,9-dimethylidenespiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-3,2'-oxirane]-2-one
PubChem CID: 100913930
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 38.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CC(C)C23CC3)C2C(C)CCC12 |
| Np Classifier Class | Guaiane sesquiterpenoids |
| Deep Smiles | C=CCC[C@@H][C@H]5[C@H]OC=O)[C@][C@@H]5CCC%10=C)))))CO3 |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCC2C(OC(O)C23CO3)C2C(C)CCC12 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 466.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3S,3aR,6aR,9aR,9bR)-6,9-dimethylidenespiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-3,2'-oxirane]-2-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H18O3 |
| Scaffold Graph Node Bond Level | C=C1CCC2C(OC(=O)C23CO3)C2C(=C)CCC12 |
| Inchi Key | NJBCAHFQVWKXSX-WHRXGGIHSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 11,13-epoxydehydrocostuslactone |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, O=C1OCC[C@]12CO2 |
| Compound Name | (3S,3aR,6aR,9aR,9bR)-6,9-dimethylidenespiro[3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-3,2'-oxirane]-2-one |
| Exact Mass | 246.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 246.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 246.3 |
| 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/C15H18O3/c1-8-4-6-11-13(12-9(2)3-5-10(8)12)18-14(16)15(11)7-17-15/h10-13H,1-7H2/t10-,11+,12-,13-,15+/m0/s1 |
| Smiles | C=C1CC[C@@H]2[C@@H]([C@@H]3[C@H]1CCC3=C)OC(=O)[C@@]24CO4 |
| 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 Saussurea Costus (Plant) Rel Props:Reference:ISBN:9788171360536