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

• ChemBase ID: 119590
• Molecular Formular: C16H14O6
• Molecular Mass: 302.27876
• Monoisotopic Mass: 302.07903817
• SMILES: c1(c(=O)oc(cc1O)C)C(=O)/C=C/c1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(/C=C/C(=O)c2c(O)cc(oc2=O)C)ccc1O
• InChI: InChI=1S/C16H14O6/c1-9-7-13(19)15(16(20)22-9)12(18)6-4-10-3-5-11(17)14(8-10)21-2/h3-8,17,19H,1-2H3/b6-4+
• InChIKey: LRCLIDIMQAJTGZ-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107684
• PubChem CID: 54684460

CALCULATED PROPERTIES

• Acid pKa: 6.1891456
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2833312
• LogD (pH = 7.4): 1.1264576
• Log P: 2.3641458
• Molar Refractivity: 82.2926 cm^3
• Polarizability: 30.149096 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds