4-hydroxy-3-[(2E)-3-(2-hydroxyphenyl)prop-2-enoyl]-6-methyl-2H-pyran-2-one

• ChemBase ID: 182332
• Molecular Formular: C15H12O5
• Molecular Mass: 272.25278
• Monoisotopic Mass: 272.06847348
• SMILES: c1(c(=O)oc(cc1O)C)C(=O)/C=C/c1c(O)cccc1
• Canonical SMILES: Cc1cc(O)c(c(=O)o1)C(=O)/C=C/c1ccccc1O
• InChI: InChI=1S/C15H12O5/c1-9-8-13(18)14(15(19)20-9)12(17)7-6-10-4-2-3-5-11(10)16/h2-8,16,18H,1H3/b7-6+
• InChIKey: AZQKZBRHHSPNFC-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3-[(2E)-3-(2-hydroxyphenyl)prop-2-enoyl]-6-methyl-2H-pyran-2-one
• IUPAC Traditional name: 4-hydroxy-3-[(2E)-3-(2-hydroxyphenyl)prop-2-enoyl]-6-methylpyran-2-one

Database IDs

• PubChem SID: 164238242
• PubChem CID: 54704145

CALCULATED PROPERTIES

• Acid pKa: 6.489783
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4794834
• LogD (pH = 7.4): 1.5501835
• Log P: 2.521817
• Molar Refractivity: 75.8294 cm^3
• Polarizability: 27.608574 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds