(2S,3S,4S,5R,6S)-6-[(2R)-2-(3,4-Dihydroxyphenyl)-5-Hydroxy-4-Oxochroman-7-Yl]Oxy-3,4,5-Trihydroxyoxane-2-Carboxylic Acid
[CAS# 133360-47-1]

Identification

• Name: (2S,3S,4S,5R,6S)-6-[(2R)-2-(3,4-Dihydroxyphenyl)-5-Hydroxy-4-Oxochroman-7-Yl]Oxy-3,4,5-Trihydroxyoxane-2-Carboxylic Acid
• Synonyms: (2S,3S,4S,5R,6S)-6-[(2R)-2-(3,4-Dihydroxyphenyl)-5-Hydroxy-4-Oxo-Chroman-7-Yl]Oxy-3,4,5-Trihydroxy-Tetrahydropyran-2-Carboxylic Acid; (2S,3S,4S,5R,6S)-6-[[(2R)-2-(3,4-Dihydroxyphenyl)-5-Hydroxy-4-Oxo-7-Chromanyl]Oxy]-3,4,5-Trihydroxy-2-Tetrahydropyrancarboxylic Acid; (2S,3S,4S,5R,6S)-6-[(2R)-2-(3,4-Dihydroxyphenyl)-5-Hydroxy-4-Keto-Chroman-7-Yl]Oxy-3,4,5-Trihydroxy-Tetrahydropyran-2-Carboxylic Acid
• Molecular Formula: C₂₁H₂₀O₁₂
• Molecular Weight: 464.38
• CAS Registry Number: 133360-47-1
• SMILES: [C@@H]4(OC1=CC(=C2C(=C1)O[C@H](CC2=O)C3=CC=C(O)C(=C3)O)O)O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(=O)O
• InChI: 1S/C21H20O12/c22-9-2-1-7(3-10(9)23)13-6-12(25)15-11(24)4-8(5-14(15)32-13)31-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-5,13,16-19,21-24,26-28H,6H2,(H,29,30)/t13-,16+,17+,18-,19+,21-/m1/s1
• InChIKey: YSORAXGDTRAEMV-ZJIWIORTSA-N

Properties

• Density: 1.759g/cm³ (Cal.)
• Boiling point: 894.689°C at 760 mmHg (Cal.)
• Flash point: 315.008°C (Cal.)