4,6,9-Trihydroxy-6,9-dimethyl-3-methylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
PubChem CID: 90477642
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| Compound Synonyms | 93930-14-4, 3a,4,5,6,6a,7,8,9,9a,9b-Decahydro-4,6,9-trihydroxy-6,9-dimethyl-3-methyleneazuleno[4,5-b]furan-2(3H)-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2C3CCCC3CCCC2C1C |
| Np Classifier Class | Guaiane sesquiterpenoids |
| Deep Smiles | OCCCC)O)CCCC7C=C)C=O)O5)))))CCC5))C)O |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(O)OC2C3CCCC3CCCC12 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 475.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,6,9-trihydroxy-6,9-dimethyl-3-methylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O5 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2C1CCCC1CCCC12 |
| Inchi Key | POOWACKONHGRLI-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | vestolide |
| Esol Class | Very soluble |
| Functional Groups | C=C1CCOC1=O, CO |
| Compound Name | 4,6,9-Trihydroxy-6,9-dimethyl-3-methylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one |
| Exact Mass | 282.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 282.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 282.33 |
| 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/C15H22O5/c1-7-10-9(16)6-15(3,19)8-4-5-14(2,18)11(8)12(10)20-13(7)17/h8-12,16,18-19H,1,4-6H2,2-3H3 |
| Smiles | CC1(CCC2C1C3C(C(CC2(C)O)O)C(=C)C(=O)O3)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
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