methyl (1aS,4S,4aS,7R,8R,8aR)-7-[(1R,6R)-6-(acetyloxymethyl)-1,5,5-trimethyl-4-oxocyclohex-2-en-1-yl]-4-(furan-3-yl)-4a,8-dimethyl-2-oxo-4,5,6,7-tetrahydro-1aH-oxireno[2,3-d]isochromene-8-carboxylate
PubChem CID: 21636292
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 122.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(C2CCC3C(C4CCCC4)CC(C)C4CC43C2)CC1 |
| Np Classifier Class | Limonoids |
| Deep Smiles | COC=O)[C@]C)[C@H]CC[C@@][C@@]6O[C@@H]3C=O)O[C@H]7ccocc5)))))))))))C))))[C@@]C)C=CC=O)C[C@@H]6COC=O)C)))))C)C |
| Heavy Atom Count | 38.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | OC1CCC(C2CCC3C(C4CCOC4)OC(O)C4OC34C2)CC1 |
| Classyfire Subclass | Tricarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | methyl (1aS,4S,4aS,7R,8R,8aR)-7-[(1R,6R)-6-(acetyloxymethyl)-1,5,5-trimethyl-4-oxocyclohex-2-en-1-yl]-4-(furan-3-yl)-4a,8-dimethyl-2-oxo-4,5,6,7-tetrahydro-1aH-oxireno[2,3-d]isochromene-8-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C29H36O9 |
| Scaffold Graph Node Bond Level | O=C1C=CC(C2CCC3C(c4ccoc4)OC(=O)C4OC43C2)CC1 |
| Inchi Key | PTLZHOLOQAFTMS-SCXLJDOTSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | secomahoganin |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)C=CC, COC(C)=O, C[C@]12CCOC(=O)[C@H]1O2, coc |
| Compound Name | methyl (1aS,4S,4aS,7R,8R,8aR)-7-[(1R,6R)-6-(acetyloxymethyl)-1,5,5-trimethyl-4-oxocyclohex-2-en-1-yl]-4-(furan-3-yl)-4a,8-dimethyl-2-oxo-4,5,6,7-tetrahydro-1aH-oxireno[2,3-d]isochromene-8-carboxylate |
| Exact Mass | 528.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 528.236 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 528.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C29H36O9/c1-16(30)36-15-19-25(2,3)20(31)9-11-26(19,4)18-8-12-27(5)21(17-10-13-35-14-17)37-23(32)22-29(27,38-22)28(18,6)24(33)34-7/h9-11,13-14,18-19,21-22H,8,12,15H2,1-7H3/t18-,19+,21+,22-,26-,27+,28+,29-/m1/s1 |
| Smiles | CC(=O)OC[C@@H]1[C@@](C=CC(=O)C1(C)C)(C)[C@H]2CC[C@]3([C@@H](OC(=O)[C@@H]4[C@@]3([C@]2(C)C(=O)OC)O4)C5=COC=C5)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Swietenia Mahagoni (Plant) Rel Props:Reference:ISBN:9788185042138; ISBN:9788185042145