[(3R,3aR,4R,4aS,8R,8aR,9aS)-8-hydroxy-3,8a-dimethyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-4-yl] acetate
PubChem CID: 21592279
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| Compound Synonyms | CHEMBL463059 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CC3CCCC(C)C3CC2C1 |
| Np Classifier Class | Eudesmane sesquiterpenoids |
| Deep Smiles | CC=O)O[C@H][C@H][C@@H]OC=O)[C@@H]5C))))C[C@@][C@@H]6C=C)CC[C@H]6O))))))C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCCC2CC3OC(O)CC3CC12 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 527.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(3R,3aR,4R,4aS,8R,8aR,9aS)-8-hydroxy-3,8a-dimethyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-4-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H24O5 |
| Scaffold Graph Node Bond Level | C=C1CCCC2CC3OC(=O)CC3CC12 |
| Inchi Key | QBVSABVMVPCSEJ-JWKUIGNISA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | dihydro-beta-cyclopyrethrosin |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC(=O)OC, CO, COC(C)=O |
| Compound Name | [(3R,3aR,4R,4aS,8R,8aR,9aS)-8-hydroxy-3,8a-dimethyl-5-methylidene-2-oxo-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-4-yl] acetate |
| Exact Mass | 308.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 308.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 308.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H24O5/c1-8-5-6-12(19)17(4)7-11-13(9(2)16(20)22-11)15(14(8)17)21-10(3)18/h9,11-15,19H,1,5-7H2,2-4H3/t9-,11+,12-,13-,14-,15+,17+/m1/s1 |
| Smiles | C[C@@H]1[C@@H]2[C@H](C[C@]3([C@@H](CCC(=C)[C@@H]3[C@H]2OC(=O)C)O)C)OC1=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 Tanacetum Cinerariifolium (Plant) Rel Props:Reference:ISBN:9788185042114