2-[(6-acetyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetic acid

• ChemBase ID: 217775
• Molecular Formular: C15H14O6
• Molecular Mass: 290.26806
• Monoisotopic Mass: 290.07903817
• SMILES: c12c(c(cc(=O)o2)C)cc(c(c1C)OCC(=O)O)C(=O)C
• Canonical SMILES: OC(=O)COc1c(cc2c(c1C)oc(=O)cc2C)C(=O)C
• InChI: InChI=1S/C15H14O6/c1-7-4-13(19)21-15-8(2)14(20-6-12(17)18)11(9(3)16)5-10(7)15/h4-5H,6H2,1-3H3,(H,17,18)
• InChIKey: HNHLJJYZSCUZKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-acetyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetic acid
• IUPAC Traditional name: [(6-acetyl-4,8-dimethyl-2-oxochromen-7-yl)oxy]acetic acid

Database IDs

• PubChem SID: 164273685
• PubChem CID: 16407771

CALCULATED PROPERTIES

• Acid pKa: 3.190523
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.81205523
• LogD (pH = 7.4): -1.9729599
• Log P: 1.4741352
• Molar Refractivity: 73.8224 cm^3
• Polarizability: 28.005774 Å^3
• Polar Surface Area: 89.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds