(3aS,4aR,7R,8aS,9aS)-7-hydroxy-8a-methyl-3,5-dimethylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
PubChem CID: 257273
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| Compound Synonyms | Ivalin, NSC85237, 5938-03-4, CHEMBL1974789, NSC-85237, NCI60_041871 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CC3CCCC(C)C3CC2C1C |
| Np Classifier Class | Eudesmane sesquiterpenoids |
| Deep Smiles | O[C@@H]CC=C)[C@@H][C@]C6)C)C[C@H][C@@H]C6)C=C)C=O)O5 |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCCC2CC3OC(O)C(C)C3CC12 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 439.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3aS,4aR,7R,8aS,9aS)-7-hydroxy-8a-methyl-3,5-dimethylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H20O3 |
| Scaffold Graph Node Bond Level | C=C1CCCC2CC3OC(=O)C(=C)C3CC12 |
| Inchi Key | OVIILQQKQPCQTF-JYKNGBAOSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | ivalin |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, C=C1CCOC1=O, CO |
| Compound Name | (3aS,4aR,7R,8aS,9aS)-7-hydroxy-8a-methyl-3,5-dimethylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one |
| Exact Mass | 248.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 248.32 |
| 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/C15H20O3/c1-8-4-10(16)6-15(3)7-13-11(5-12(8)15)9(2)14(17)18-13/h10-13,16H,1-2,4-7H2,3H3/t10-,11+,12-,13+,15+/m1/s1 |
| Smiles | C[C@@]12C[C@@H](CC(=C)[C@H]1C[C@@H]3[C@H](C2)OC(=O)C3=C)O |
| 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 Carpesium Abrotanoides (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/12221601 - 2. Outgoing r'ship
FOUND_INto/from Dittrichia Graveolens (Plant) Rel Props:Reference:ISBN:9788172362300; ISBN:9788185042145