1-[3,5-dibromo-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# 86158-06-7]

Identification

• Name: 1-[3,5-dibromo-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: 1,3,3',5'-Tetrabromophlorhizin; Tetrabromophlorizin
• Molecular Formula: C₂₁H₂₀Br₄O₁₀
• Molecular Weight: 751.99
• CAS Registry Number: 86158-06-7
• SMILES: Brc1cc(cc(Br)c1O)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/C21H20Br4O10/c22-7-3-6(4-8(23)14(7)28)1-2-9(27)11-16(30)12(24)17(31)13(25)20(11)35-21-19(33)18(32)15(29)10(5-26)34-21/h3-4,10,15,18-19,21,26,28-33H,1-2,5H2/t10-,15-,18+,19-,21+/m1/s1
• InChIKey: FINNPFQSLRPSQZ-CFNLRIOXSA-N

Properties

• Density: 2.178g/cm³ (Cal.)
• Boiling point: 806.869°C at 760 mmHg (Cal.)
• Flash point: 441.779°C (Cal.)