(1S)-1,5-Anhydro-1-{2-[4-(beta-D-Glucopyranosyloxy)Phenyl]-5-Hydroxy-7-Methoxy-4-Oxo-4H-Chromen-6-Yl}-D-Glucitol
[CAS# 16049-42-6]

Identification

• Name: (1S)-1,5-Anhydro-1-{2-[4-(beta-D-Glucopyranosyloxy)Phenyl]-5-Hydroxy-7-Methoxy-4-Oxo-4H-Chromen-6-Yl}-D-Glucitol
• Synonyms: 4'-β-D-Glucopyranoside flavocommelitin; 6-β-D-Glucopyranosyl-2-[4-(β-D-glucopyranosyloxy)phenyl]-5-hydroxy-7-methoxy-4H-1-benzopyran-4-one
• Molecular Formula: C₂₈H₃₂O₁₅
• Molecular Weight: 608.54
• CAS Registry Number: 16049-42-6
• SMILES: O=C\3c4c(O)c(c(OC)cc4O/C(c2ccc(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)cc2)=C/3)[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO
• InChI: 1S/C28H32O15/c1-39-14-7-15-18(22(34)19(14)27-25(37)23(35)20(32)16(8-29)42-27)12(31)6-13(41-15)10-2-4-11(5-3-10)40-28-26(38)24(36)21(33)17(9-30)43-28/h2-7,16-17,20-21,23-30,32-38H,8-9H2,1H3/t16-,17-,20-,21-,23+,24+,25-,26-,27+,28-/m1/s1
• InChIKey: QLOUGKRWTZAXFE-JFECCKQBSA-N

Properties

• Density: 1.642g/cm³ (Cal.)
• Boiling point: 892.265°C at 760 mmHg (Cal.)
• Flash point: 293.564°C (Cal.)
• Refractive index: 1.694 (Cal.)