[(3aR,4R,5R,6R,9Z,11aR)-4-hydroxy-6,10-dimethyl-3-methylidene-2,8-dioxo-4,5,6,7,11,11a-hexahydro-3aH-cyclodeca[b]furan-5-yl] (E)-2-methylbut-2-enoate
PubChem CID: 6445538
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| Compound Synonyms | Vicolide B, 81344-93-6, 2-Butenoic acid, 2-methyl-, 2,3,3a,4,5,6,7,8,11,11a-decahydro-4-hydroxy-6,10-dimethyl-3-methylene-2,8-dioxocyclodeca(b)furan-5-yl ester, (3aR-(3aR*,4R*,5R*(Z),6R*,9Z,11aR*))- |
|---|---|
| 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 | CC1CCCCC2C(CCC1)CC(C)C2C |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | C/C=C/C=O)O[C@@H][C@H]C)CC=O)/C=CC[C@@H][C@@H][C@H]%10O))C=C)C=O)O5))))))/C)))))))))C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(O)OC2CCCC(O)CCCCC21 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 686.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(3aR,4R,5R,6R,9Z,11aR)-4-hydroxy-6,10-dimethyl-3-methylidene-2,8-dioxo-4,5,6,7,11,11a-hexahydro-3aH-cyclodeca[b]furan-5-yl] (E)-2-methylbut-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H26O6 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2CC=CC(=O)CCCCC12 |
| Inchi Key | ZQOKMZFGSMWPTI-LXTYMCCDSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | vicolide b |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C(=O)OC, C=C1CCOC1=O, CC(=O)/C=C(C)C, CO |
| Compound Name | [(3aR,4R,5R,6R,9Z,11aR)-4-hydroxy-6,10-dimethyl-3-methylidene-2,8-dioxo-4,5,6,7,11,11a-hexahydro-3aH-cyclodeca[b]furan-5-yl] (E)-2-methylbut-2-enoate |
| Exact Mass | 362.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 362.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H26O6/c1-6-11(3)19(23)26-18-12(4)9-14(21)7-10(2)8-15-16(17(18)22)13(5)20(24)25-15/h6-7,12,15-18,22H,5,8-9H2,1-4H3/b10-7-,11-6+/t12-,15-,16+,17-,18-/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@@H]1[C@@H](CC(=O)/C=C(\C[C@@H]2[C@@H]([C@H]1O)C(=C)C(=O)O2)/C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
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