3-[(2E)-3-(2H-1,3-benzodioxol-5-yl)prop-2-enoyl]-4-hydroxy-6-methyl-2H-pyran-2-one

• ChemBase ID: 184050
• Molecular Formular: C16H12O6
• Molecular Mass: 300.26288
• Monoisotopic Mass: 300.0633881
• SMILES: c1(c(=O)oc(cc1O)C)C(=O)/C=C/c1cc2c(OCO2)cc1
• Canonical SMILES: Cc1cc(O)c(c(=O)o1)C(=O)/C=C/c1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H12O6/c1-9-6-12(18)15(16(19)22-9)11(17)4-2-10-3-5-13-14(7-10)21-8-20-13/h2-7,18H,8H2,1H3/b4-2+
• InChIKey: BQSRHXRJUCISMQ-DUXPYHPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2E)-3-(2H-1,3-benzodioxol-5-yl)prop-2-enoyl]-4-hydroxy-6-methyl-2H-pyran-2-one
• IUPAC Traditional name: 3-[(2E)-3-(2H-1,3-benzodioxol-5-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one

Database IDs

• PubChem SID: 164239960
• PubChem CID: 54703343

CALCULATED PROPERTIES

• Acid pKa: 6.163125
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3632789
• LogD (pH = 7.4): 1.1894803
• Log P: 2.4486158
• Molar Refractivity: 79.6154 cm^3
• Polarizability: 29.50012 Å^3
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds