5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one

• ChemBase ID: 104947
• Molecular Formular: C28H32O15
• Molecular Mass: 608.54468
• Monoisotopic Mass: 608.17412032
• SMILES: COc1ccc(cc1O)c1cc(=O)c2c(o1)cc(OC1OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C1O)cc2O
• Canonical SMILES: COc1ccc(cc1O)c1cc(=O)c2c(o1)cc(cc2O)OC1OC(COC2OC(C)C(C(C2O)O)O)C(C(C1O)O)O
• InChI: InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3
• InChIKey: GZSOSUNBTXMUFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-[(3,4,5-trihydroxy-6-{[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]methyl}oxan-2-yl)oxy]-4H-chromen-4-one
• IUPAC Traditional name: diosmine
• Synonyms: 3',5,7-Trihydroxy-4'-methoxy-flavone 7-rutinoside; DIOSMIN

Database IDs

• CAS Number: 520-27-4
• EC Number: 208-289-7
• PubChem SID: 162093268
• PubChem CID: 5353588

CALCULATED PROPERTIES

• Acid pKa: 8.475596
• H Acceptors: 15
• H Donor: 8
• LogD (pH = 5.5): -0.4434314
• LogD (pH = 7.4): -0.47794226
• Log P: -0.4429759
• Molar Refractivity: 142.3911 cm^3
• Polarizability: 56.485394 Å^3
• Polar Surface Area: 234.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 2-8°C

Product Information

• Purity: 95%

DETAILS

MP Biomedicals - 02157857

Purity: 95%