(5S,8aR,9aR)-3,5,8a-trimethyl-5,6,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one
PubChem CID: 162973059
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CC3CCCCC3CC2C1 |
| Np Classifier Class | Eudesmane sesquiterpenoids |
| Deep Smiles | C[C@H]CCC[C@]C6=CC=CC)C=O)O[C@@H]5C9))))))))C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2CC3CCCCC3CC2O1 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 444.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (5S,8aR,9aR)-3,5,8a-trimethyl-5,6,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H20O2 |
| Scaffold Graph Node Bond Level | O=C1C=C2C=C3CCCCC3CC2O1 |
| Inchi Key | CGVHAHMLYINLQL-JBCWJZNQSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | neoalantolactone |
| Esol Class | Soluble |
| Functional Groups | CC1=C(C=C(C)C)COC1=O |
| Compound Name | (5S,8aR,9aR)-3,5,8a-trimethyl-5,6,7,8,9,9a-hexahydrobenzo[f][1]benzofuran-2-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/c1-9-5-4-6-15(3)8-13-11(7-12(9)15)10(2)14(16)17-13/h7,9,13H,4-6,8H2,1-3H3/t9-,13+,15+/m0/s1 |
| Smiles | C[C@H]1CCC[C@]2(C1=CC3=C(C(=O)O[C@@H]3C2)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 Inula Racemosa (Plant) Rel Props:Reference:ISBN:9788171360536