5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one

• ChemBase ID: 129996
• Molecular Formular: C21H20O11
• Molecular Mass: 448.3769
• Monoisotopic Mass: 448.10056146
• SMILES: c1cc(ccc1c1c(c(=O)c2c(cc(cc2o1)O)O)OC1C(C(C(C(O1)CO)O)O)O)O
• Canonical SMILES: OCC1OC(Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)C(C(C1O)O)O
• InChI: InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2
• InChIKey: JPUKWEQWGBDDQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
• IUPAC Traditional name: trifolin
• Synonyms: Kaempferol 3-O-beta-D-galactoside; Kaempferol-3-O-galactoside; Trifolin

Database IDs

• CAS Number: 23627-87-4
• PubChem SID: 162224282
• PubChem CID: 5462193; 5282149
• Chemspider ID: 10306173
• Wikipedia Title: Trifolin

CALCULATED PROPERTIES

• Acid pKa: 6.4338903
• H Acceptors: 11
• H Donor: 7
• LogD (pH = 5.5): 0.11121581
• LogD (pH = 7.4): -0.8580445
• Log P: 0.15873003
• Molar Refractivity: 107.2946 cm^3
• Polarizability: 41.517902 Å^3
• Polar Surface Area: 186.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Density: 1.791 g/mL