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4-Isobenzofurancarboxylic acid, 5-(benzoyloxy)-1,3,3a,4,5,7a-hexahydro-6-methyl-3-oxo-, (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-6-methyl-3-oxo-, (3a.alpha.,4.beta.,5.beta.,7a.alpha.)-(.+-.)-
SpectraBase Compound ID G46xY3mNFiH
InChI InChI=1S/C17H16O6/c1-9-7-11-8-22-17(21)12(11)13(15(18)19)14(9)23-16(20)10-5-3-2-4-6-10/h2-7,11-14H,8H2,1H3,(H,18,19)/t11-,12+,13+,14-/m0/s1
InChIKey IBXUJCYZWRZYKY-DGAVXFQQSA-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 JSBtZIru0aw
Name 4-Isobenzofurancarboxylic acid, 5-(benzoyloxy)-1,3,3A,4,5,7A-hexahydro-6-methyl-3-oxo-, (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/c1-9-7-11-8-22-17(21)12(11)13(15(18)19)14(9)23-16(20)10-5-3-2-4-6-10/h2-7,11-14H,8H2,1H3,(H,18,19)/t11-,12+,13+,14-/m0/s1
InChIKey IBXUJCYZWRZYKY-DGAVXFQQSA-N
Molecular Weight 316.309 g/mol
SMILES [C@]1([C@](C(C)=C[C@@]2([C@]1(C(OC2)=O)[H])[H])(OC(=O)C1=CC=CC=C1)[H])(C(=O)O)[H]
Spectrum/Structure Validation Score (Vapor Phase IR) 0.974189