(2E)-1-(2,4-dihydroxy-6-methoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one

• ChemBase ID: 305572
• Molecular Formular: C16H14O5
• Molecular Mass: 286.27936
• Monoisotopic Mass: 286.08412355
• SMILES: c1(cc(c(c(c1)OC)C(=O)/C=C/c1ccc(cc1)O)O)O
• Canonical SMILES: COc1cc(O)cc(c1C(=O)/C=C/c1ccc(cc1)O)O
• InChI: InChI=1S/C16H14O5/c1-21-15-9-12(18)8-14(20)16(15)13(19)7-4-10-2-5-11(17)6-3-10/h2-9,17-18,20H,1H3/b7-4+
• InChIKey: OWGUBYRKZATRIT-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-(2,4-dihydroxy-6-methoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: helichrysetin
• Synonyms: Helichrysetin

Database IDs

• CAS Number: 62014-87-3

CALCULATED PROPERTIES

• Acid pKa: 7.1919913
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.4632814
• LogD (pH = 7.4): 3.0434933
• Log P: 3.4719582
• Molar Refractivity: 79.2829 cm^3
• Polarizability: 29.675215 Å^3
• Polar Surface Area: 86.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Orange powder

Product Information

• Purity: 98.5