4,4'-[2,2,2-Trifluoro-1-(trifluoromethyl)ethylidene]-O-benzyl Mono-β-D-glucuroniC Acid Methyl Ester 2,3,4-O-Triacetate

Ref. TR-T792765

Product Information

• Name: 4,4'-[2,2,2-Trifluoro-1-(trifluoromethyl)ethylidene]-O-benzyl Mono-β-D-glucuroniC Acid Methyl Ester 2,3,4-O-Triacetate
• Synonyms: (2S,3R,4S,5S,6S)-2-(4-(2-(4-(benzyloxy)phenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl)phenoxy)-6-(methoxycarbonyl)tetrahydro-2H-pyran-3,4,5-triyl triacetate
• Brand: TRC
• Description: Applications 4,4'-[2,2,2-Trifluoro-1-(trifluoromethyl)ethylidene]-O-benzyl Mono-β-D-glucuroniC Acid Methyl Ester 2,3,4-O-Triacetate is an intermediate used in the synthesis of 4,4'-[2,2,2-Trifluoro-1-(trifluoromethyl)ethylidene]bisphenol Mono-β-D-glucuronide (T792735), which is a metabolite of 2,2-Bis-(4-hydroxyphenyl)hexafluoropropane (B447290), which acts as an endocrine-disrupting chemical (EDC), activating estrogen through the estrogen receptor ERα. It is a full agonist for the estrogen receptor.References Matsushima, A. et al.: Environ. Health, Perspect. 118, 1267 (2010)

Chemical properties

• Molecular weight: 742.61
• Formula: C₃₅H₃₂F₆O₁₁
• Color/Form: Neat
• InChI: InChI=1S/C35H32F6O11/c1-19(42)48-27-28(49-20(2)43)30(50-21(3)44)32(52-29(27)31(45)46-4)51-26-16-12-24(13-17-26)33(34(36,37)38,35(39,40)41)23-10-14-25(15-11-23)47-18-22-8-6-5-7-9-22/h5-17,27-30,32H,18H2,1-4H3/t27?,28?,29?,30?,32-/m1/s1
• InChI key: InChIKey=NNZWHODIPVKUKS-SIKAAIQYSA-N
• SMILES: COC(=O)[C@H]1O[C@@H](Oc2ccc(C(c3ccc(OCc4ccccc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O