3-(3-bromo-4-hydroxyphenyl)-1-[3,5-dibromo-2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one
[CAS# 86158-07-8]

Identification

• Name: 3-(3-bromo-4-hydroxyphenyl)-1-[3,5-dibromo-2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one
• Synonyms: 1,3,3'-Tribromophlorhizin; 1,3,3'-Tribromophlorizin
• Molecular Formula: C₂₁H₂₁Br₃O₁₀
• Molecular Weight: 673.10
• CAS Registry Number: 86158-07-8
• SMILES: Brc1c(O)ccc(c1)CCC(=O)c3c(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)c(Br)c(O)c(Br)c3O
• InChI: 1S/C21H21Br3O10/c22-8-5-7(1-3-9(8)26)2-4-10(27)12-16(29)13(23)17(30)14(24)20(12)34-21-19(32)18(31)15(28)11(6-25)33-21/h1,3,5,11,15,18-19,21,25-26,28-32H,2,4,6H2/t11-,15-,18+,19-,21+/m1/s1
• InChIKey: OJNFYFAITKSYKH-KWFTXZDRSA-N

Properties

• Density: 2.045g/cm³ (Cal.)
• Boiling point: 801.128°C at 760 mmHg (Cal.)
• Flash point: 438.306°C (Cal.)