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

• ChemBase ID: 306177
• Molecular Formular: C23H24O12
• Molecular Mass: 492.42946
• Monoisotopic Mass: 492.12677621
• SMILES: c1(cc(c2c(c1)oc(c(c2=O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)c1cc(c(cc1)OC)O)O)OC
• Canonical SMILES: COc1cc(O)c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)c1ccc(c(c1)O)OC
• InChI: InChI=1S/C23H24O12/c1-31-10-6-12(26)16-14(7-10)33-21(9-3-4-13(32-2)11(25)5-9)22(18(16)28)35-23-20(30)19(29)17(27)15(8-24)34-23/h3-7,15,17,19-20,23-27,29-30H,8H2,1-2H3/t15-,17-,19+,20-,23+/m1/s1
• InChIKey: AJRPVOZGWVGWPP-LNNZMUSMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 158642-42-3

CALCULATED PROPERTIES

• Acid pKa: 7.1483803
• H Acceptors: 12
• H Donor: 6
• LogD (pH = 5.5): 0.13738215
• LogD (pH = 7.4): -0.29377997
• Log P: 0.14695282
• Molar Refractivity: 118.2401 cm^3
• Polarizability: 45.963043 Å^3
• Polar Surface Area: 184.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Yellow powder