(1S,3S,4S,5R,6R,7R)-1-(4-Acetoxy-5-Methyl-6-Phenylhexyl)-4,7-Dihydroxy-6-{[(4E,6R)-6-Methyl-9-Phenyl-4-Nonenoyl]Oxy}-2,8-Dioxabicyclo[3.2.1]Octane-3,4,5-Tricarboxylic Acid
[CAS# 137681-56-2]

Identification

• Name: (1S,3S,4S,5R,6R,7R)-1-(4-Acetoxy-5-Methyl-6-Phenylhexyl)-4,7-Dihydroxy-6-{[(4E,6R)-6-Methyl-9-Phenyl-4-Nonenoyl]Oxy}-2,8-Dioxabicyclo[3.2.1]Octane-3,4,5-Tricarboxylic Acid
• Synonyms: zaragozic acid C
• Molecular Formula: C₄₀H₅₀O₁₄
• Molecular Weight: 754.82
• CAS Registry Number: 137681-56-2
• SMILES: C[C@H](CCCC1=CC=CC=C1)/C=C/CCC(=O)O[C@@H]2[C@H]([C@]3(O[C@@H]([C@]([C@@]2(O3)C(=O)O)(C(=O)O)O)C(=O)O)CCCC(C(C)CC4=CC=CC=C4)OC(=O)C)O
• InChI: 1S/C40H50O14/c1-25(15-12-20-28-16-6-4-7-17-28)14-10-11-22-31(42)52-33-32(43)38(53-34(35(44)45)39(50,36(46)47)40(33,54-38)37(48)49)23-13-21-30(51-27(3)41)26(2)24-29-18-8-5-9-19-29/h4-10,14,16-19,25-26,30,32-34,43,50H,11-13,15,20-24H2,1-3H3,(H,44,45)(H,46,47)(H,48,49)/b14-10+/t25-,26?,30?,32+,33+,34+,38-,39+,40-/m0/s1
• InChIKey: KQMNJFMTGHRJHM-OYJAVIPSSA-N

Properties

• Density: 1.4±0.1g/cm³ (Cal.)
• Boiling point: 898.3±65.0°C at 760 mmHg (Cal.)
• Flash point: 269.4±27.8°C (Cal.)
• Refractive index: 1.605 (Cal.)

References

• (1): Paul A. Clarke and Andrew P. Cridland. 4 Total synthesis highlights, Annu. Rep. Prog. Chem., Sect. B: Org. Chem., 2004, 100, 91.