[3,5-Dihydroxy-6-Oxo-1,8-Bis[(2R,3R)-3,5,7-Trihydroxychroman-2-Yl]Benzo[7]Annulen-4-Yl] 3,4,5-Trihydroxybenzoate
[CAS# 31629-79-5]

Identification

• Classification: Analytical chemistry >> Standard >> Analytical standard
• Name: [3,5-Dihydroxy-6-Oxo-1,8-Bis[(2R,3R)-3,5,7-Trihydroxychroman-2-Yl]Benzo[7]Annulen-4-Yl] 3,4,5-Trihydroxybenzoate
• Synonyms: 3,4,5-Trihydroxybenzoic Acid [3,5-Dihydroxy-6-Oxo-1,8-Bis[(2R,3R)-3,5,7-Trihydroxy-2-Chromanyl]-4-Benzo[7]Annulenyl] Ester; 3,4,5-Trihydroxybenzoic Acid [3,5-Dihydroxy-6-Keto-1,8-Bis[(2R,3R)-3,5,7-Trihydroxychroman-2-Yl]Benzo[7]Annulen-4-Yl] Ester; Theaflavine Gallate
• Molecular Formula: C₃₆H₂₈O₁₆
• Molecular Weight: 716.61
• CAS Registry Number: 31629-79-5
• SMILES: [C@@H]2(OC1=CC(=CC(=C1C[C@H]2O)O)O)C3=CC(=O)C(=C4C(=C3)C(=CC(=C4OC(=O)C5=CC(=C(O)C(=C5)O)O)O)C7OC6=CC(=CC(=C6CC7O)O)O)O
• InChI: 1S/C36H28O16/c37-14-5-20(39)18-10-25(44)33(50-28(18)7-14)12-1-16-17(34-26(45)11-19-21(40)6-15(38)8-29(19)51-34)9-27(46)35(30(16)32(48)24(43)2-12)52-36(49)13-3-22(41)31(47)23(42)4-13/h1-9,25-26,33-34,37-42,44-47H,10-11H2,(H,43,48)/t25-,26?,33-,34?/m1/s1
• InChIKey: CKDOBTPKUHSESZ-MALJIYBWSA-N

Properties

• Density: 1.934g/cm³ (Cal.)
• Boiling point: 1177.002°C at 760 mmHg (Cal.)
• Flash point: 374.192°C (Cal.)