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4-Isobenzofurancarboxylic acid, 5-(benzoyloxy)-1,3,3a,4,5,7a-hexahydro-3-oxo-, methyl ester, (3a.alpha.,4.beta.,5.beta.,7a.alpha.)-(.+-.)-

View entire compound with spectra: 1 FTIR, and 1 MS (GC)

4-Isobenzofurancarboxylic acid, 5-(benzoyloxy)-1,3,3a,4,5,7a-hexahydro-3-oxo-, methyl ester, (3a.alpha.,4.beta.,5.beta.,7a.alpha.)-(.+-.)-
SpectraBase Compound ID LO1eGvs64MF
InChI InChI=1S/C17H16O6/c1-21-16(19)14-12(8-7-11-9-22-17(20)13(11)14)23-15(18)10-5-3-2-4-6-10/h2-8,11-14H,9H2,1H3/t11-,12-,13+,14-/m0/s1
InChIKey BPQSJQFQNHRFPW-FQUUOJAGSA-N
Mol Weight 316.31 g/mol
Molecular Formula C17H16O6
Exact Mass 316.094688 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 6BAbs2GtQcR
Name 4-Isobenzofurancarboxylic acid, 5-(benzoyloxy)-1,3,3A,4,5,7A-hexahydro-3-oxo-, methyl ester, (3A.alpha.,4.beta.,5.beta.,7A.alpha.)-(.+-.)-
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 316.094688229 u
Formula C17H16O6
InChI InChI=1S/C17H16O6/c1-21-16(19)14-12(8-7-11-9-22-17(20)13(11)14)23-15(18)10-5-3-2-4-6-10/h2-8,11-14H,9H2,1H3/t11-,12-,13+,14-/m0/s1
InChIKey BPQSJQFQNHRFPW-FQUUOJAGSA-N
Molecular Weight 316.309 g/mol
SMILES [C@]1([C@@](OC(=O)C2=CC=CC=C2)(C=C[C@@]2([C@]1(C(OC2)=O)[H])[H])[H])(C(=O)OC)[H]
Spectrum/Structure Validation Score (Vapor Phase IR) 0.98577