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

• ChemBase ID: 184969
• Molecular Formular: C15H12O5
• Molecular Mass: 272.25278
• Monoisotopic Mass: 272.06847348
• SMILES: c1(c(=O)oc(cc1O)C)C(=O)/C=C/c1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)/C=C/C(=O)c1c(O)cc(oc1=O)C
• InChI: InChI=1S/C15H12O5/c1-9-7-13(18)14(15(19)20-9)12(17)6-5-10-3-2-4-11(16)8-10/h2-8,16,18H,1H3/b6-5+
• InChIKey: VFQYDUYTWWFDJK-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240879
• PubChem CID: 54704150

CALCULATED PROPERTIES

• Acid pKa: 6.4804378
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4786177
• LogD (pH = 7.4): 1.5502626
• Log P: 2.521817
• Molar Refractivity: 75.8294 cm^3
• Polarizability: 27.607168 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