Theogallin
[CAS# 17365-11-6]

Identification

• Name: Theogallin
• Synonyms: (1S,3R,4R,5R)-1,3,4-Trihydroxy-5-(3,4,5-Trihydroxybenzoyl)Oxy-Cyclohexane-1-Carboxylic Acid; (1S,3R,4R,5R)-1,3,4-Trihydroxy-5-[Oxo-(3,4,5-Trihydroxyphenyl)Methoxy]-1-Cyclohexanecarboxylic Acid; (1S,3R,4R,5R)-1,3,4-Trihydroxy-5-(3,4,5-Trihydroxyphenyl)Carbonyloxy-Cyclohexane-1-Carboxylic Acid
• Molecular Formula: C₁₄H₁₆O₁₀
• Molecular Weight: 344.27
• CAS Registry Number: 17365-11-6
• SMILES: [C@]2(C[C@@H](OC(C1=CC(=C(C(=C1)O)O)O)=O)[C@@H]([C@@H](C2)O)O)(C(=O)O)O
• InChI: 1S/C14H16O10/c15-6-1-5(2-7(16)10(6)18)12(20)24-9-4-14(23,13(21)22)3-8(17)11(9)19/h1-2,8-9,11,15-19,23H,3-4H2,(H,21,22)/t8-,9-,11-,14+/m1/s1
• InChIKey: LDPLFHGGZNSKDS-FTBFGRRBSA-N

Properties

• Density: 1.854g/cm³ (Cal.)
• Boiling point: 754.441°C at 760 mmHg (Cal.)
• Flash point: 283.011°C (Cal.)