Cerberic acid
PubChem CID: 71439415
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| Compound Synonyms | Cerberic acid, 65597-44-6, Cyclopenta[c]pyran-4,7-dicarboxylic acid 4-methyl ester, 4-methoxycarbonylcyclopenta[c]pyran-7-carboxylic acid, 4-(METHOXYCARBONYL)CYCLOPENTA[C]PYRAN-7-CARBOXYLIC ACID, 4-methoxycarbonylcyclopenta(c)pyran-7-carboxylic acid, Cerberate, starbld0002319, QCA59744, AKOS040734580, FS-8926 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Np Classifier Class | Iridoids monoterpenoids |
| Deep Smiles | COC=O)ccocc-c6ccc5C=O)O |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Heteroaromatic compounds |
| Scaffold Graph Node Level | C1CC2CCOCC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 301.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-methoxycarbonylcyclopenta[c]pyran-7-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H8O5 |
| Scaffold Graph Node Bond Level | c1cc2ccocc-2c1 |
| Inchi Key | KDGWNSIWYWYPGB-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | cerberic acid |
| Esol Class | Soluble |
| Functional Groups | cC(=O)O, cC(=O)OC, coc |
| Compound Name | Cerberic acid |
| Exact Mass | 220.037 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.037 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 220.18 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C11H8O5/c1-15-11(14)9-5-16-4-8-6(9)2-3-7(8)10(12)13/h2-5H,1H3,(H,12,13) |
| Smiles | COC(=O)C1=COC=C2C1=CC=C2C(=O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Cerbera Manghas (Plant) Rel Props:Reference:ISBN:9788185042145