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

• ChemBase ID: 181595
• Molecular Formular: C16H14O5
• Molecular Mass: 286.27936
• Monoisotopic Mass: 286.08412355
• SMILES: c1(c(=O)oc(cc1O)C)C(=O)/C=C/c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)/C=C/C(=O)c1c(O)cc(oc1=O)C
• InChI: InChI=1S/C16H14O5/c1-10-8-14(18)15(16(19)21-10)13(17)7-6-11-4-3-5-12(9-11)20-2/h3-9,18H,1-2H3/b7-6+
• InChIKey: FPYOYUOJCREVBO-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237505
• PubChem CID: 54690449

CALCULATED PROPERTIES

• Acid pKa: 6.4001613
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6162481
• LogD (pH = 7.4): 1.627746
• Log P: 2.667711
• Molar Refractivity: 80.3117 cm^3
• Polarizability: 29.512432 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds