5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-4H-chromen-4-one

• ChemBase ID: 304081
• Molecular Formular: C20H18O10
• Molecular Mass: 418.35092
• Monoisotopic Mass: 418.08999678
• SMILES: c1(cc(c2c(c1)oc(c(c2=O)O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)c1ccc(cc1)O)O)O
• Canonical SMILES: Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O)O
• InChI: InChI=1S/C20H18O10/c21-9-3-1-8(2-4-9)18-19(30-20-17(27)15(25)12(24)7-28-20)16(26)14-11(23)5-10(22)6-13(14)29-18/h1-6,12,15,17,20-25,27H,7H2/t12-,15-,17+,20-/m0/s1
• InChIKey: RNVUDWOQYYWXBJ-IEGSVRCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}-4H-chromen-4-one
• IUPAC Traditional name: 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}chromen-4-one
• Synonyms: Kaempferol 3-O-arabinoside

Database IDs

• CAS Number: 99882-10-7

CALCULATED PROPERTIES

• Acid pKa: 6.3723497
• H Acceptors: 10
• H Donor: 6
• LogD (pH = 5.5): 0.73460585
• LogD (pH = 7.4): -0.36705184
• Log P: 0.78906494
• Molar Refractivity: 101.3321 cm^3
• Polarizability: 39.013 Å^3
• Polar Surface Area: 166.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Yellow powder