(1S,3R,4S)-1,6,8-Trihydroxy-3,4,5-Trimethylisochroman-7-Carboxylic Acid
[CAS# 157643-56-6]

Identification

• Name: (1S,3R,4S)-1,6,8-Trihydroxy-3,4,5-Trimethylisochroman-7-Carboxylic Acid
• Synonyms: (1S,3R,4S)-1,6,8-Trihydroxy-3,4,5-Trimethyl-Isochroman-7-Carboxylic Acid; (1S,3R,4S)-1,6,8-Trihydroxy-3,4,5-Trimethyl-7-Isochromancarboxylic Acid; 3,4-Dihydro-1,6,8-Trihydroxy-3,4,5-Trimethyl-1H-2-Benzopyran-7-Carboxylic Acid
• Molecular Formula: C₁₃H₁₆O₆
• Molecular Weight: 268.27
• CAS Registry Number: 157643-56-6
• SMILES: [C@@H]2(C1=C(C(=C(C(=C1[C@H](O[C@@H]2C)O)O)C(=O)O)O)C)C
• InChI: 1S/C13H16O6/c1-4-6(3)19-13(18)8-7(4)5(2)10(14)9(11(8)15)12(16)17/h4,6,13-15,18H,1-3H3,(H,16,17)/t4-,6-,13+/m1/s1
• InChIKey: MBTAFMZUDOUGPS-CGKQSRJASA-N

Properties

• Density: 1.412g/cm³ (Cal.)
• Boiling point: 408.554°C at 760 mmHg (Cal.)
• Flash point: 153.34°C (Cal.)