4-hydroxy-6-methyl-3-[(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2H-pyran-2-one

• ChemBase ID: 181795
• Molecular Formular: C18H18O7
• Molecular Mass: 346.33132
• Monoisotopic Mass: 346.10525292
• SMILES: c1(c(=O)oc(cc1O)C)C(=O)/C=C/c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(/C=C/C(=O)c2c(O)cc(oc2=O)C)cc(c1OC)OC
• InChI: InChI=1S/C18H18O7/c1-10-7-13(20)16(18(21)25-10)12(19)6-5-11-8-14(22-2)17(24-4)15(9-11)23-3/h5-9,20H,1-4H3/b6-5+
• InChIKey: PRGVIBXURHLHRW-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-6-methyl-3-[(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-2H-pyran-2-one
• IUPAC Traditional name: 4-hydroxy-6-methyl-3-[(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]pyran-2-one

Database IDs

• PubChem SID: 164237705
• PubChem CID: 54704143

CALCULATED PROPERTIES

• Acid pKa: 5.995743
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.2320518
• LogD (pH = 7.4): 0.9345622
• Log P: 2.3523684
• Molar Refractivity: 93.2381 cm^3
• Polarizability: 34.595604 Å^3
• Polar Surface Area: 91.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds