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

• ChemBase ID: 304801
• Molecular Formular: C21H20O10
• Molecular Mass: 432.3775
• Monoisotopic Mass: 432.10564684
• SMILES: c1(cc(c2c(c1)oc(cc2=O)c1ccc(cc1)O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)O
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2cc(O)cc3c2c(=O)cc(o3)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)30-15-6-11(24)5-14-17(15)12(25)7-13(29-14)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1
• InChIKey: ZFPMFULXUJZHFG-QNDFHXLGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-2-(4-hydroxyphenyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
• IUPAC Traditional name: 7-hydroxy-2-(4-hydroxyphenyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one
• Synonyms: Apigenin 5-O-glucoside

Database IDs

• CAS Number: 28757-27-9

CALCULATED PROPERTIES

• Acid pKa: 6.5259123
• H Acceptors: 10
• H Donor: 6
• LogD (pH = 5.5): -0.25020537
• LogD (pH = 7.4): -1.1347324
• Log P: -0.21137896
• Molar Refractivity: 105.0583 cm^3
• Polarizability: 40.837177 Å^3
• Polar Surface Area: 166.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Yellow powder