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

• ChemBase ID: 306271
• Molecular Formular: C21H20O10
• Molecular Mass: 432.3775
• Monoisotopic Mass: 432.10564684
• SMILES: c1(cc(c2c(c1)oc(c(c2=O)O)c1ccc(cc1)O)O)O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)C
• Canonical SMILES: O[C@H]1[C@@H](O[C@H]([C@@H]([C@H]1O)O)C)Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(cc1)O
• InChI: InChI=1S/C21H20O10/c1-8-15(24)17(26)19(28)21(29-8)30-11-6-12(23)14-13(7-11)31-20(18(27)16(14)25)9-2-4-10(22)5-3-9/h2-8,15,17,19,21-24,26-28H,1H3/t8-,15-,17+,19+,21-/m0/s1
• InChIKey: HQNOUCSPWAGQND-GKLNBGJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dihydroxy-2-(4-hydroxyphenyl)-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one
• IUPAC Traditional name: 3,5-dihydroxy-2-(4-hydroxyphenyl)-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}chromen-4-one
• Synonyms: Kaempferol 7-O-rhamnoside

Database IDs

• CAS Number: 20196-89-8

CALCULATED PROPERTIES

• Acid pKa: 7.081391
• H Acceptors: 10
• H Donor: 6
• LogD (pH = 5.5): 1.2275474
• LogD (pH = 7.4): 0.7330084
• Log P: 1.2387067
• Molar Refractivity: 105.482 cm^3
• Polarizability: 40.832233 Å^3
• Polar Surface Area: 166.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Yellow powder