(2S,3R,4S,5S,6R)-2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl acetate

• ChemBase ID: 305964
• Molecular Formular: C23H22O12
• Molecular Mass: 490.41358
• Monoisotopic Mass: 490.11112614
• SMILES: c1(cc(c2c(c1)oc(c(c2=O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1OC(=O)C)O)O)CO)c1ccc(cc1)O)O)O
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)OC(=O)C
• InChI: InChI=1S/C23H22O12/c1-9(25)32-22-19(31)17(29)15(8-24)34-23(22)35-21-18(30)16-13(28)6-12(27)7-14(16)33-20(21)10-2-4-11(26)5-3-10/h2-7,15,17,19,22-24,26-29,31H,8H2,1H3/t15-,17-,19+,22-,23+/m1/s1
• InChIKey: MWEQHAGXLGTSKL-OPCQMSRDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4S,5S,6R)-2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl acetate
• IUPAC Traditional name: (2S,3R,4S,5S,6R)-2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl acetate
• Synonyms: 2''-Acetylastragalin

Database IDs

• CAS Number: 1206734-95-3

CALCULATED PROPERTIES

• Acid pKa: 6.372346
• H Acceptors: 11
• H Donor: 6
• LogD (pH = 5.5): 0.5453959
• LogD (pH = 7.4): -0.55626184
• Log P: 0.5998554
• Molar Refractivity: 116.4461 cm^3
• Polarizability: 45.37509 Å^3
• Polar Surface Area: 192.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Yellow powder