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

• ChemBase ID: 306204
• Molecular Formular: C22H22O12
• Molecular Mass: 478.40288
• Monoisotopic Mass: 478.11112614
• 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)O)OC)O)O
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2c(oc3c(c2=O)c(O)cc(c3)O)c2ccc(c(c2)OC)O)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1
• InChIKey: CQLRUIIRRZYHHS-LFXZADKFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 5041-82-7

CALCULATED PROPERTIES

• Acid pKa: 6.374289
• H Acceptors: 12
• H Donor: 7
• LogD (pH = 5.5): -0.053141866
• LogD (pH = 7.4): -1.1351718
• Log P: 0.00105876
• Molar Refractivity: 113.7578 cm^3
• Polarizability: 44.07774 Å^3
• Polar Surface Area: 195.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Yellow powder