Troxerutin
[CAS# 56764-99-9]

Identification

• Name: Troxerutin
• Synonyms: 2-(3,4-Dihydroxyphenyl)-5,7-Dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-Trihydroxy-6-Methyl-Tetrahydropyran-2-Yl]Oxymethyl]Tetrahydropyran-2-Yl]Oxy-Chromen-4-One; 2-(3,4-Dihydroxyphenyl)-5,7-Dihydroxy-3-[[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-Trihydroxy-6-Methyl-2-Tetrahydropyranyl]Oxymethyl]-2-Tetrahydropyranyl]Oxy]-4-Chromenone; 2-(3,4-Dihydroxyphenyl)-5,7-Dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-Trihydroxy-6-Methyl-Tetrahydropyran-2-Yl]Oxymethyl]Tetrahydropyran-2-Yl]Oxy-Chromone
• Molecular Formula: C₂₇H₃₀O₁₆
• Molecular Weight: 610.52
• CAS Registry Number: 56764-99-9
• SMILES: [C@@H]4(OC1=C(OC2=C(C1=O)C(=CC(=C2)O)O)C3=CC(=C(O)C=C3)O)O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO[C@@H]5O[C@H]([C@H](O)[C@@H](O)[C@H]5O)C
• InChI: 1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
• InChIKey: IKGXIBQEEMLURG-NVPNHPEKSA-N

Properties

• Density: 1.8±0.1g/cm³ (Cal.)
• Boiling point: 983.1±65.0°C at 760 mmHg (Cal.)
• Flash point: 325.4±27.8°C (Cal.)

References

• (1): Guo Zheng. Predictions of flavonoid solubility in ionic liquids by COSMO-RS: experimental verification, structural elucidation, and solvation characterization, Green Chemistry, 2007