[(3aR,4R,6R,6aR,9bS)-6-hydroxy-6,9-dimethyl-3-methylidene-2,8-dioxo-3a,4,5,6a,7,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-methylpropanoate
PubChem CID: 13113692
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 89.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCCC3C(C)C(C)CC3C2C1 |
| Np Classifier Class | Guaiane sesquiterpenoids |
| Deep Smiles | O=CCC)C))O[C@@H]C[C@@]C)O)[C@H]C=CC=O)C5))C))[C@@H][C@@H]7C=C)C=O)O5 |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Lactones |
| Scaffold Graph Node Level | CC1C(O)OC2C3CC(O)CC3CCCC12 |
| Classyfire Subclass | Gamma butyrolactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 703.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(3aR,4R,6R,6aR,9bS)-6-hydroxy-6,9-dimethyl-3-methylidene-2,8-dioxo-3a,4,5,6a,7,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-methylpropanoate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H24O6 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2C3=CC(=O)CC3CCCC12 |
| Inchi Key | DURWXVUTAMDJGE-SSFGXONLSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | cyclotagitinin c |
| Esol Class | Soluble |
| Functional Groups | C=C1CCOC1=O, CC(=O)OC, CC1=C(C)CCC1=O, CO |
| Compound Name | [(3aR,4R,6R,6aR,9bS)-6-hydroxy-6,9-dimethyl-3-methylidene-2,8-dioxo-3a,4,5,6a,7,9b-hexahydroazuleno[4,5-b]furan-4-yl] 2-methylpropanoate |
| Exact Mass | 348.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 348.4 |
| 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/C19H24O6/c1-8(2)17(21)24-13-7-19(5,23)11-6-12(20)9(3)14(11)16-15(13)10(4)18(22)25-16/h8,11,13,15-16,23H,4,6-7H2,1-3,5H3/t11-,13-,15-,16-,19-/m1/s1 |
| Smiles | CC1=C2[C@@H](CC1=O)[C@](C[C@H]([C@@H]3[C@@H]2OC(=O)C3=C)OC(=O)C(C)C)(C)O |
| 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 Tithonia Diversifolia (Plant) Rel Props:Reference:ISBN:9788185042138