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N-(alpha,alpha,alpha,alpha',alpha',alpha'-hexafluoro-3,5-xylyl)-4-hydroxy-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboximide, pivalate (ester)

View entire compound with spectra: 3 NMR, 1 FTIR, and 1 Raman

N-(alpha,alpha,alpha,alpha',alpha',alpha'-hexafluoro-3,5-xylyl)-4-hydroxy-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboximide, pivalate (ester)
SpectraBase Compound ID ASL0DzqYYYW
InChI InChI=1S/C21H17F6NO5/c1-18(2,3)17(31)33-19-5-4-12(32-19)13-14(19)16(30)28(15(13)29)11-7-9(20(22,23)24)6-10(8-11)21(25,26)27/h4-8,12-14H,1-3H3
InChIKey QIEBOFTWFMRXSD-UHFFFAOYSA-N
Mol Weight 477.36 g/mol
Molecular Formula C21H17F6NO5
Exact Mass 477.101092 g/mol

Raman Spectrum

Raman Spectrum

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SpectraBase Spectrum ID 11tIjiZb2cr
Name N-(alpha,alpha,alpha,alpha',alpha',alpha'-Hexafluoro-3,5-xylyl)-4-hydroxy-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboximide, pivalate (ester)
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 477.101091624 u
Formula C21H17F6NO5
InChI InChI=1S/C21H17F6NO5/c1-18(2,3)17(31)33-19-5-4-12(32-19)13-14(19)16(30)28(15(13)29)11-7-9(20(22,23)24)6-10(8-11)21(25,26)27/h4-8,12-14H,1-3H3
InChIKey QIEBOFTWFMRXSD-UHFFFAOYSA-N
Molecular Weight 477.359 g/mol
SMILES C(F)(F)(F)C1=CC(=CC(=C1)N1C(C2C3C=CC(C2C1=O)(O3)OC(C(C)(C)C)=O)=O)C(F)(F)F
Spectrum/Structure Validation Score (Raman) 0.734524