1-[3-bromo-2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(3,5-dibromo-4-hydroxyphenyl)propan-1-one
[CAS# 86158-09-0]

Identification

• Name: 1-[3-bromo-2,4-dihydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(3,5-dibromo-4-hydroxyphenyl)propan-1-one
• Synonyms: 3,3',5'-Tribromophlorhizin; 3,3',5'-Tribromophlorizin
• Molecular Formula: C₂₁H₂₁Br₃O₁₀
• Molecular Weight: 673.10
• CAS Registry Number: 86158-09-0
• SMILES: Brc1cc(cc(Br)c1O)CCC(=O)c3c(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)cc(O)c(Br)c3O
• InChI: 1S/C21H21Br3O10/c22-8-3-7(4-9(23)16(8)28)1-2-10(26)14-12(5-11(27)15(24)18(14)30)33-21-20(32)19(31)17(29)13(6-25)34-21/h3-5,13,17,19-21,25,27-32H,1-2,6H2/t13-,17-,19+,20-,21-/m1/s1
• InChIKey: RFZGXHLLXXDQJN-JNHRPPPUSA-N

Properties

• Density: 2.045g/cm³ (Cal.)
• Boiling point: 807.219°C at 760 mmHg (Cal.)
• Flash point: 441.99°C (Cal.)