7-hydroxy-4-methyl-2-oxo-2H-chromene-6-carbaldehyde

• ChemBase ID: 186375
• Molecular Formular: C11H8O4
• Molecular Mass: 204.17882
• Monoisotopic Mass: 204.04225874
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)O)C=O
• Canonical SMILES: O=Cc1cc2c(C)cc(=O)oc2cc1O
• InChI: InChI=1S/C11H8O4/c1-6-2-11(14)15-10-4-9(13)7(5-12)3-8(6)10/h2-5,13H,1H3
• InChIKey: QOBPMBXRUXXOKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-4-methyl-2-oxo-2H-chromene-6-carbaldehyde
• IUPAC Traditional name: 7-hydroxy-4-methyl-2-oxochromene-6-carbaldehyde

Database IDs

• PubChem SID: 164242285
• PubChem CID: 5421865

CALCULATED PROPERTIES

• Acid pKa: 6.657999
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.112745
• LogD (pH = 7.4): 1.3457144
• Log P: 2.1416912
• Molar Refractivity: 54.3955 cm^3
• Polarizability: 20.074917 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds