(3S,3aR,9aS)-3,3a,9,9a-Tetrahydro-3,5,8-trimethylazuleno(6,5-b)furan-2,7-dione
PubChem CID: 11896611
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| Compound Synonyms | 29455-13-8, Ferulin, (3S,3aR,9aS)-3,3a,9,9a-Tetrahydro-3,5,8-trimethylazuleno[6,5-b]furan-2,7-dione, (3S,3aR,9aS)-3,3a,9,9a-Tetrahydro-3,5,8-trimethylazuleno(6,5-b)furan-2,7-dione, CHEBI:181262, DTXSID001137929, NCGC00160288-01, 'NCGC00160288-01!2-Oxo-1(10),3,5-guaiatrien-12,8-olide', (1S,3aS,9aR)-1,5,8-trimethyl-1,3a,4,9a-tetrahydroazuleno[6,5-b]uran-2,6-dione |
|---|---|
| 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 | CC1CC2CCC3C(C)CCC3CC2C1 |
| Np Classifier Class | Guaiane sesquiterpenoids |
| Deep Smiles | C[C@@H]C=O)O[C@@H][C@@H]5C=CC=CC=O)C5=CC%10)C)))))C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Lactones |
| Scaffold Graph Node Level | OC1CC2CC3CCC(O)C3CCC2O1 |
| Classyfire Subclass | Gamma butyrolactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 548.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,3aS,9aR)-1,5,8-trimethyl-1,3a,4,9a-tetrahydroazuleno[6,5-b]furan-2,6-dione |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H16O3 |
| Scaffold Graph Node Bond Level | O=C1CC2C=C3C=CC(=O)C3=CCC2O1 |
| Inchi Key | FRBORWNVTCITAQ-NDMJEZRESA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | ferulin |
| Esol Class | Soluble |
| Functional Groups | CC1=CC(=O)C(=C(C)C)C1=CC, COC(C)=O |
| Compound Name | (3S,3aR,9aS)-3,3a,9,9a-Tetrahydro-3,5,8-trimethylazuleno(6,5-b)furan-2,7-dione |
| Exact Mass | 244.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 244.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 244.28 |
| 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/C15H16O3/c1-7-4-12(16)14-8(2)5-13-11(6-10(7)14)9(3)15(17)18-13/h4,6,9,11,13H,5H2,1-3H3/t9-,11+,13-/m0/s1 |
| Smiles | C[C@H]1[C@H]2C=C3C(=CC(=O)C3=C(C[C@@H]2OC1=O)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 Ferula Alliacea (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279