Cerbinal
PubChem CID: 13786166
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| Compound Synonyms | Cerbinal, 65597-42-4, METHYL 7-FORMYLCYCLOPENTA[C]PYRAN-4-CARBOXYLATE, methyl 7-formylcyclopenta(c)pyran-4-carboxylate, Cerberinic acid methyl, HY-N3569, QCA59742, AKOS032948706, FS-8925, DA-65382, CS-0023855, methyl-1-formyl-6-oxa-6h-indene-4-carboxylate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 56.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Np Classifier Class | Iridoids monoterpenoids |
| Deep Smiles | COC=O)ccocc-c6ccc5C=O |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CC2CCOCC2C1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 263.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 7-formylcyclopenta[c]pyran-4-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H8O4 |
| Scaffold Graph Node Bond Level | c1cc2ccocc-2c1 |
| Inchi Key | PNHQFFOWCUDBPX-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | cerbinal, cervinal |
| Esol Class | Soluble |
| Functional Groups | cC(=O)OC, cC=O, coc |
| Compound Name | Cerbinal |
| Exact Mass | 204.042 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 204.042 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 204.18 |
| 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/C11H8O4/c1-14-11(13)10-6-15-5-9-7(4-12)2-3-8(9)10/h2-6H,1H3 |
| Smiles | COC(=O)C1=COC=C2C1=CC=C2C=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:9788185042084 - 2. Outgoing r'ship
FOUND_INto/from Gardenia Jasminoides (Plant) Rel Props:Reference:ISBN:9788172361792