methyl 7-formylcyclopenta[c]pyran-4-carboxylate

• ChemBase ID: 304937
• Molecular Formular: C11H8O4
• Molecular Mass: 204.17882
• Monoisotopic Mass: 204.04225874
• SMILES: c12c(cocc1C(=O)OC)c(cc2)C=O
• Canonical SMILES: COC(=O)c1cocc2c1ccc2C=O
• InChI: InChI=1S/C11H8O4/c1-14-11(13)10-6-15-5-9-7(4-12)2-3-8(9)10/h2-6H,1H3
• InChIKey: PNHQFFOWCUDBPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-formylcyclopenta[c]pyran-4-carboxylate
• IUPAC Traditional name: methyl 7-formylcyclopenta[c]pyran-4-carboxylate
• Synonyms: Cerbinal

Database IDs

• CAS Number: 65597-42-4

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8189474
• LogD (pH = 7.4): 1.8189474
• Log P: 1.8189474
• Molar Refractivity: 53.6309 cm^3
• Polarizability: 21.041246 Å^3
• Polar Surface Area: 56.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder

Product Information

• Purity: 99.0