4-[2-[(2S,3R,4R)-5-[(1R)-1,2-Dihydroxyethyl]-3,4-Dihydroxyoxolan-2-Yl]Oxy-6-Heptyl-4-Hydroxybenzoyl]Oxy-2-Heptyl-6-Hydroxybenzoic Acid
[CAS# 120634-85-7]

Identification

• Name: 4-[2-[(2S,3R,4R)-5-[(1R)-1,2-Dihydroxyethyl]-3,4-Dihydroxyoxolan-2-Yl]Oxy-6-Heptyl-4-Hydroxybenzoyl]Oxy-2-Heptyl-6-Hydroxybenzoic Acid
• Synonyms: 4-[2-[(2S,3R,4R)-5-[(1R)-1,2-Dihydroxyethyl]-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Oxy-6-Heptyl-4-Hydroxy-Benzoyl]Oxy-2-Heptyl-6-Hydroxy-Benzoic Acid; 4-[[2-[[(2S,3R,4R)-5-[(1R)-1,2-Dihydroxyethyl]-3,4-Dihydroxy-2-Tetrahydrofuranyl]Oxy]-6-Heptyl-4-Hydroxyphenyl]-Oxomethoxy]-2-Heptyl-6-Hydroxybenzoic Acid; 4-[2-[(2S,3R,4R)-5-[(1R)-1,2-Dihydroxyethyl]-3,4-Dihydroxy-Oxolan-2-Yl]Oxy-6-Heptyl-4-Hydroxy-Phenyl]Carbonyloxy-2-Heptyl-6-Hydroxy-Benzoic Acid
• Molecular Formula: C₃₄H₄₈O₁₂
• Molecular Weight: 648.75
• CAS Registry Number: 120634-85-7
• SMILES: [C@@H]3(OC1=CC(=CC(=C1C(OC2=CC(=C(C(=C2)CCCCCCC)C(=O)O)O)=O)CCCCCCC)O)OC([C@H](O)[C@H]3O)[C@H](O)CO
• InChI: 1S/C34H48O12/c1-3-5-7-9-11-13-20-15-22(36)17-26(45-34-30(40)29(39)31(46-34)25(38)19-35)28(20)33(43)44-23-16-21(14-12-10-8-6-4-2)27(32(41)42)24(37)18-23/h15-18,25,29-31,34-40H,3-14,19H2,1-2H3,(H,41,42)/t25-,29-,30-,31?,34-/m1/s1
• InChIKey: DXFBFWMLNIWYDA-CEXITYCRSA-N

Properties

• Density: 1.304g/cm³ (Cal.)
• Boiling point: 893.255°C at 760 mmHg (Cal.)
• Flash point: 278.567°C (Cal.)