methyl (1R,2R,3S,6S,7S,9R,10R,11S)-1,6-dihydroxy-2-methyl-5-oxo-10-prop-1-en-2-yl-4,8-dioxatetracyclo[5.4.1.02,6.03,9]dodecane-11-carboxylate
PubChem CID: 11141871
Connections displayed (default: 10).
Loading graph...
| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2C3CCC4CC(C3)C1C42 |
| Np Classifier Class | Picrotoxane sesquiterpenoids |
| Deep Smiles | COC=O)[C@H][C@H]C=C)C))[C@H]O[C@H]C[C@]7O)[C@][C@@H]7OC=O)[C@@]85O)))))C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Dioxepanes |
| Scaffold Graph Node Level | OC1OC2C3CCC4CC(O3)C1C42 |
| Classyfire Subclass | 1,4-dioxepanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 644.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | methyl (1R,2R,3S,6S,7S,9R,10R,11S)-1,6-dihydroxy-2-methyl-5-oxo-10-prop-1-en-2-yl-4,8-dioxatetracyclo[5.4.1.02,6.03,9]dodecane-11-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H20O7 |
| Scaffold Graph Node Bond Level | O=C1OC2C3CCC4CC(O3)C1C42 |
| Inchi Key | QYUXGWKGANGESL-INEXGCEFSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | methyl picrotoxate |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CO, COC, COC(C)=O |
| Compound Name | methyl (1R,2R,3S,6S,7S,9R,10R,11S)-1,6-dihydroxy-2-methyl-5-oxo-10-prop-1-en-2-yl-4,8-dioxatetracyclo[5.4.1.02,6.03,9]dodecane-11-carboxylate |
| Exact Mass | 324.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 324.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 324.32 |
| 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/C16H20O7/c1-6(2)8-9(12(17)21-4)15(19)5-7-16(20)13(18)23-11(10(8)22-7)14(15,16)3/h7-11,19-20H,1,5H2,2-4H3/t7-,8-,9+,10+,11+,14+,15+,16-/m0/s1 |
| Smiles | CC(=C)[C@@H]1[C@@H]2[C@@H]3[C@@]4([C@]([C@H]1C(=O)OC)(C[C@@H]([C@@]4(C(=O)O3)O)O2)O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Anamirta Cocculus (Plant) Rel Props:Reference:ISBN:9788172362089; ISBN:9788185042145