2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetic acid

• ChemBase ID: 119760
• Molecular Formular: C13H12O5
• Molecular Mass: 248.23138
• Monoisotopic Mass: 248.06847348
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)O)CC(=O)O)C
• Canonical SMILES: OC(=O)Cc1c(=O)oc2c(c1C)c(O)cc(c2)C
• InChI: InChI=1S/C13H12O5/c1-6-3-9(14)12-7(2)8(5-11(15)16)13(17)18-10(12)4-6/h3-4,14H,5H2,1-2H3,(H,15,16)
• InChIKey: RHUMIIZFEHDIKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetic acid
• IUPAC Traditional name: (5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)acetic acid
• Synonyms: 2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetic acid

Database IDs

• PubChem SID: 162107899
• PubChem CID: 16394692

CALCULATED PROPERTIES

• Acid pKa: 3.7090101
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.019546533
• LogD (pH = 7.4): -1.673335
• Log P: 1.8124877
• Molar Refractivity: 63.4762 cm^3
• Polarizability: 24.170975 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds