(2E)-1-[2,4-dihydroxy-3-(2-hydroxy-3-methylbut-3-en-1-yl)-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one

• ChemBase ID: 304032
• Molecular Formular: C21H22O6
• Molecular Mass: 370.39578
• Monoisotopic Mass: 370.14163842
• SMILES: c1(c(c(c(c(c1)OC)C(=O)/C=C/c1ccc(cc1)O)O)CC(C(=C)C)O)O
• Canonical SMILES: COc1cc(O)c(c(c1C(=O)/C=C/c1ccc(cc1)O)O)CC(C(=C)C)O
• InChI: InChI=1S/C21H22O6/c1-12(2)17(24)10-15-18(25)11-19(27-3)20(21(15)26)16(23)9-6-13-4-7-14(22)8-5-13/h4-9,11,17,22,24-26H,1,10H2,2-3H3/b9-6+
• InChIKey: IIWLGOCXDBSFCM-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-[2,4-dihydroxy-3-(2-hydroxy-3-methylbut-3-en-1-yl)-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: xanthohumol D
• Synonyms: Xanthohumol D

Database IDs

• CAS Number: 274675-25-1

CALCULATED PROPERTIES

• Acid pKa: 7.354352
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 4.0216575
• LogD (pH = 7.4): 3.6939104
• Log P: 4.0276475
• Molar Refractivity: 103.9687 cm^3
• Polarizability: 39.180126 Å^3
• Polar Surface Area: 107.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Orange powder

Product Information

• Purity: 98.0