(2E)-1-(2,4-dihydroxyphenyl)-3-(3,4,5-trihydroxyphenyl)prop-2-en-1-one

• ChemBase ID: 305781
• Molecular Formular: C15H12O6
• Molecular Mass: 288.25218
• Monoisotopic Mass: 288.0633881
• SMILES: c1(cc(c(cc1)C(=O)/C=C/c1cc(c(c(c1)O)O)O)O)O
• Canonical SMILES: Oc1ccc(c(c1)O)C(=O)/C=C/c1cc(O)c(c(c1)O)O
• InChI: InChI=1S/C15H12O6/c16-9-2-3-10(12(18)7-9)11(17)4-1-8-5-13(19)15(21)14(20)6-8/h1-7,16,18-21H/b4-1+
• InChIKey: NLAXFZHJXUCLDR-DAFODLJHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-(2,4-dihydroxyphenyl)-3-(3,4,5-trihydroxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: robtein
• Synonyms: Robtein

Database IDs

• CAS Number: 2679-65-4

CALCULATED PROPERTIES

• Acid pKa: 7.100884
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): 3.0118127
• LogD (pH = 7.4): 2.521719
• Log P: 3.0224986
• Molar Refractivity: 76.7815 cm^3
• Polarizability: 28.408854 Å^3
• Polar Surface Area: 118.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder