2-{[3-(2-hydroxypropyl)-4-methyl-2-oxo-2H-chromen-7-yl]oxy}acetic acid

• ChemBase ID: 195075
• Molecular Formular: C15H16O6
• Molecular Mass: 292.28394
• Monoisotopic Mass: 292.09468823
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=O)O)CC(O)C
• Canonical SMILES: CC(Cc1c(=O)oc2c(c1C)ccc(c2)OCC(=O)O)O
• InChI: InChI=1S/C15H16O6/c1-8(16)5-12-9(2)11-4-3-10(20-7-14(17)18)6-13(11)21-15(12)19/h3-4,6,8,16H,5,7H2,1-2H3,(H,17,18)
• InChIKey: HKBMKYVWVUSDSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(2-hydroxypropyl)-4-methyl-2-oxo-2H-chromen-7-yl]oxy}acetic acid
• IUPAC Traditional name: {[3-(2-hydroxypropyl)-4-methyl-2-oxochromen-7-yl]oxy}acetic acid

Database IDs

• PubChem SID: 164250985
• PubChem CID: 4358917

CALCULATED PROPERTIES

• Acid pKa: 3.113387
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1351283
• LogD (pH = 7.4): -2.2363977
• Log P: 1.2230818
• Molar Refractivity: 73.684 cm^3
• Polarizability: 28.63355 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Rare Derivatives of Natural Compounds