5-hydroxy-3,4,7-trimethyl-2H-chromen-2-one

• ChemBase ID: 311898
• Molecular Formular: C12H12O3
• Molecular Mass: 204.22188
• Monoisotopic Mass: 204.07864424
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2O)C)C
• Canonical SMILES: Cc1cc(O)c2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C12H12O3/c1-6-4-9(13)11-7(2)8(3)12(14)15-10(11)5-6/h4-5,13H,1-3H3
• InChIKey: HMTPJAGDJGBKEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-3,4,7-trimethyl-2H-chromen-2-one
• IUPAC Traditional name: 5-hydroxy-3,4,7-trimethylchromen-2-one
• Synonyms: 5-hydroxy-3,4,7-trimethyl-2H-chromen-2-one

Database IDs

• CAS Number: 107057-96-5
• MDL Number: MFCD03713196

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6852887
• LogD (pH = 7.4): 2.5048146
• Log P: 2.688161
• Molar Refractivity: 57.2098 cm^3
• Polarizability: 21.751125 Å^3
• Polar Surface Area: 46.53 Å^2