[(3aR,4R,6E,10Z,11aR)-6-formyl-4-hydroxy-3-methylene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl acetate
PubChem CID: 71598119
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| Compound Synonyms | urospermal A-15-O-acetate, [(3aR,4R,6E,10Z,11aR)-6-formyl-4-hydroxy-3-methylene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl acetate |
|---|---|
| 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 | CC1CC2CCCCCCCCC2C1C |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | O=C/C=C/CC/C=C/[C@@H][C@@H][C@@H]C%10)O))C=C)C=O)O5))))))/COC=O)C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(O)OC2CCCCCCCCC21 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 586.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(3aR,4R,6E,10Z,11aR)-6-formyl-4-hydroxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H20O6 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2C=CCCC=CCCC12 |
| Inchi Key | JUPBOGOLFJPVQW-LYSUYQRBSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | urospermal a-15-o-acetate |
| Esol Class | Very soluble |
| Functional Groups | C/C(C)=C/C, C/C=C(C)C=O, C=C1CCOC1=O, CO, COC(C)=O |
| Compound Name | [(3aR,4R,6E,10Z,11aR)-6-formyl-4-hydroxy-3-methylene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-10-yl]methyl acetate |
| Exact Mass | 320.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 320.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H20O6/c1-10-16-14(20)6-12(8-18)4-3-5-13(9-22-11(2)19)7-15(16)23-17(10)21/h4,7-8,14-16,20H,1,3,5-6,9H2,2H3/b12-4+,13-7-/t14-,15-,16-/m1/s1 |
| Smiles | CC(=O)OC/C/1=C\[C@@H]2[C@@H]([C@@H](C/C(=C\CC1)/C=O)O)C(=C)C(=O)O2 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
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