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

• ChemBase ID: 304398
• Molecular Formular: C27H30O14
• Molecular Mass: 578.5187
• Monoisotopic Mass: 578.16355564
• SMILES: c1(cc(c2c(c1)oc(c(c2=O)O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)C)c1ccc(cc1)O)O)O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)C
• Canonical SMILES: Oc1ccc(cc1)c1oc2cc(O[C@@H]3O[C@@H](C)[C@@H]([C@H]([C@H]3O)O)O)cc(c2c(=O)c1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O
• InChI: InChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3/t9-,10-,17-,18-,20+,21+,22+,23+,26-,27-/m0/s1
• InChIKey: PUPKKEQDLNREIM-QNSQPKOQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-2-(4-hydroxyphenyl)-3,7-bis({[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy})-4H-chromen-4-one
• IUPAC Traditional name: kaempferitrin
• Synonyms: Kaempferitrin

Database IDs

• CAS Number: 482-38-2

CALCULATED PROPERTIES

• Acid pKa: 7.08335
• H Acceptors: 14
• H Donor: 8
• LogD (pH = 5.5): -0.026623301
• LogD (pH = 7.4): -0.5156274
• Log P: -0.015518134
• Molar Refractivity: 136.3516 cm^3
• Polarizability: 53.92061 Å^3
• Polar Surface Area: 225.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Yellow powder

Product Information

• Purity: 98.5