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

• ChemBase ID: 182048
• Molecular Formular: C15H12O4
• Molecular Mass: 256.25338
• Monoisotopic Mass: 256.07355886
• SMILES: c1(c(=O)oc(cc1O)C)C(=O)/C=C/c1ccccc1
• Canonical SMILES: Cc1cc(O)c(c(=O)o1)C(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C15H12O4/c1-10-9-13(17)14(15(18)19-10)12(16)8-7-11-5-3-2-4-6-11/h2-9,17H,1H3/b8-7+
• InChIKey: QQNOPUCVSSJIIN-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237958
• PubChem CID: 54704144

CALCULATED PROPERTIES

• Acid pKa: 6.6998096
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7988067
• LogD (pH = 7.4): 2.0468566
• Log P: 2.8253822
• Molar Refractivity: 73.8485 cm^3
• Polarizability: 26.981325 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds