methyl 2-[6-[4-(furan-3-yl)-4a-methyl-8-methylidene-2-oxo-4,5,6,7-tetrahydro-1aH-oxireno[2,3-d]isochromen-7-yl]-2,2,6-trimethyl-3-oxocyclohexyl]acetate
PubChem CID: 71436691
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 95.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(C2CCC3C(C4CCCC4)CC(C)C4CC43C2C)CC1 |
| Np Classifier Class | Limonoids |
| Deep Smiles | COC=O)CCCC)CCC=O)C6C)C)))))CCCCCC6=C))OC3C=O)OC7ccocc5)))))))))))C |
| Heavy Atom Count | 34.0 |
| Classyfire Class | Dioxepanes |
| Scaffold Graph Node Level | CC1C(C2CCC(O)CC2)CCC2C(C3CCOC3)OC(O)C3OC123 |
| Classyfire Subclass | 1,4-dioxepanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 939.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 2-[6-[4-(furan-3-yl)-4a-methyl-8-methylidene-2-oxo-4,5,6,7-tetrahydro-1aH-oxireno[2,3-d]isochromen-7-yl]-2,2,6-trimethyl-3-oxocyclohexyl]acetate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H34O7 |
| Scaffold Graph Node Bond Level | C=C1C(C2CCC(=O)CC2)CCC2C(c3ccoc3)OC(=O)C3OC132 |
| Inchi Key | QDXFMTXPTVLUPN-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | aphanamixinin |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C12CCOC(=O)C1O2, CC(C)=O, COC(C)=O, coc |
| Compound Name | methyl 2-[6-[4-(furan-3-yl)-4a-methyl-8-methylidene-2-oxo-4,5,6,7-tetrahydro-1aH-oxireno[2,3-d]isochromen-7-yl]-2,2,6-trimethyl-3-oxocyclohexyl]acetate |
| Exact Mass | 470.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.23 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 470.6 |
| 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/C27H34O7/c1-15-17(25(4)10-8-19(28)24(2,3)18(25)13-20(29)31-6)7-11-26(5)21(16-9-12-32-14-16)33-23(30)22-27(15,26)34-22/h9,12,14,17-18,21-22H,1,7-8,10-11,13H2,2-6H3 |
| Smiles | CC1(C(C(CCC1=O)(C)C2CCC3(C(OC(=O)C4C3(C2=C)O4)C5=COC=C5)C)CC(=O)OC)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 Aphanamixis Polystachya (Plant) Rel Props:Reference:ISBN:9788172360818