[(3aR,5S,5aS,7S,8R,8aS,9aR)-8-acetyloxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-7-yl] acetate
PubChem CID: 101699604
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 78.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCC3CCCC3CC2C1C |
| Np Classifier Class | Pseudoguaiane sesquiterpenoids |
| Deep Smiles | CC=O)O[C@H][C@@H]OC=O)C)))C[C@@H][C@]5C)C[C@H][C@@H]C[C@@H]7C)))OC=O)C5=C |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(O)OC2CCC3CCCC3CC21 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 625.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(3aR,5S,5aS,7S,8R,8aS,9aR)-8-acetyloxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-7-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H26O6 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2CCC3CCCC3CC12 |
| Inchi Key | ARVHQOSAYASGDI-WRJSAZTJSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | cumanin diacetate |
| Esol Class | Soluble |
| Functional Groups | C=C1CCOC1=O, CC(=O)OC |
| Compound Name | [(3aR,5S,5aS,7S,8R,8aS,9aR)-8-acetyloxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-7-yl] acetate |
| Exact Mass | 350.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 350.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 350.4 |
| 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/C19H26O6/c1-9-6-15-13(10(2)18(22)25-15)8-19(5)14(9)7-16(23-11(3)20)17(19)24-12(4)21/h9,13-17H,2,6-8H2,1,3-5H3/t9-,13+,14-,15+,16-,17-,19-/m0/s1 |
| Smiles | C[C@H]1C[C@@H]2[C@H](C[C@]3([C@H]1C[C@@H]([C@@H]3OC(=O)C)OC(=O)C)C)C(=C)C(=O)O2 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
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FOUND_INto/from Ambrosia Artemisiifolia (Plant) Rel Props:Reference:ISBN:9788185042138