1-oxo-3,4-dihydro-1H-2-benzopyran-3,6-dicarboxylic acid

• ChemBase ID: 221075
• Molecular Formular: C11H8O6
• Molecular Mass: 236.17762
• Monoisotopic Mass: 236.03208798
• SMILES: C1(=O)OC(C(=O)O)Cc2c1ccc(C(=O)O)c2
• Canonical SMILES: OC(=O)C1OC(=O)c2c(C1)cc(cc2)C(=O)O
• InChI: InChI=1S/C11H8O6/c12-9(13)5-1-2-7-6(3-5)4-8(10(14)15)17-11(7)16/h1-3,8H,4H2,(H,12,13)(H,14,15)
• InChIKey: FWOMICIBKVMQGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-oxo-3,4-dihydro-1H-2-benzopyran-3,6-dicarboxylic acid
• IUPAC Traditional name: 1-oxo-3,4-dihydro-2-benzopyran-3,6-dicarboxylic acid

Database IDs

• PubChem SID: 164276985
• PubChem CID: 17015054

CALCULATED PROPERTIES

• Acid pKa: 2.6616573
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.4567347
• LogD (pH = 7.4): -5.683627
• Log P: 1.1641338
• Molar Refractivity: 54.479 cm^3
• Polarizability: 20.747377 Å^3
• Polar Surface Area: 100.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds