Isoxepac Glucuronide
[CAS# 81536-58-5]

Identification

• Name: Isoxepac Glucuronide
• Synonyms: (2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-[2-(11-Oxo-6H-Benzo[C][2]Benzoxepin-2-Yl)Acetyl]Oxy-Tetrahydropyran-2-Carboxylic Acid; (2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-[1-Oxo-2-(11-Oxo-6H-Benzo[C][2]Benzoxepin-2-Yl)Ethoxy]-2-Tetrahydropyrancarboxylic Acid; (2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-[2-(11-Keto-6H-Benzo[C][2]Benzoxepin-2-Yl)Acetyl]Oxy-Tetrahydropyran-2-Carboxylic Acid
• Molecular Formula: C₂₂H₂₀O₁₀
• Molecular Weight: 444.39
• CAS Registry Number: 81536-58-5
• SMILES: [C@@H]4(O[C@@H](OC(=O)CC3=CC1=C(OCC2=C(C1=O)C=CC=C2)C=C3)[C@@H]([C@H]([C@@H]4O)O)O)C(=O)O
• InChI: 1S/C22H20O10/c23-15(31-22-19(27)17(25)18(26)20(32-22)21(28)29)8-10-5-6-14-13(7-10)16(24)12-4-2-1-3-11(12)9-30-14/h1-7,17-20,22,25-27H,8-9H2,(H,28,29)/t17-,18-,19+,20-,22+/m0/s1
• InChIKey: NCYWNHLOMITKET-SXFAUFNYSA-N

Properties

• Density: 1.612g/cm³ (Cal.)
• Boiling point: 744.963°C at 760 mmHg (Cal.)
• Flash point: 262.786°C (Cal.)