(2E)-1-(2,5-dihydroxy-3,4,6-trimethoxyphenyl)-3-phenylprop-2-en-1-one

• ChemBase ID: 305994
• Molecular Formular: C18H18O6
• Molecular Mass: 330.33192
• Monoisotopic Mass: 330.1103383
• SMILES: c1(c(c(c(c(c1O)OC)C(=O)/C=C/c1ccccc1)O)OC)OC
• Canonical SMILES: COc1c(C(=O)/C=C/c2ccccc2)c(O)c(c(c1O)OC)OC
• InChI: InChI=1S/C18H18O6/c1-22-16-13(12(19)10-9-11-7-5-4-6-8-11)14(20)17(23-2)18(24-3)15(16)21/h4-10,20-21H,1-3H3/b10-9+
• InChIKey: PPRMAMORBLMPSR-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-(2,5-dihydroxy-3,4,6-trimethoxyphenyl)-3-phenylprop-2-en-1-one
• IUPAC Traditional name: pedicin
• Synonyms: Pedicin

Database IDs

• CAS Number: 521-51-7

CALCULATED PROPERTIES

• Acid pKa: 8.278258
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.4594636
• LogD (pH = 7.4): 3.4066265
• Log P: 3.4601808
• Molar Refractivity: 90.2284 cm^3
• Polarizability: 34.12377 Å^3
• Polar Surface Area: 85.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder