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

View entire compound with spectra: 1 MS (GC)

4-Isobenzofurancarboxylic acid, 5-(benzoyloxy)-1,3,3a,4,5,7a-hexahydro-3-oxo-, methyl ester, (3a.alpha.,4.alpha.,5.alpha.,7a.beta.)-(.+-.)-
SpectraBase Compound ID ED8u8PMWrKH
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-/m1/s1
InChIKey BPQSJQFQNHRFPW-AAVRWANBSA-N
Mol Weight 316.31 g/mol
Molecular Formula C17H16O6
Exact Mass 316.094688 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 8sK0LGdQm8H
Name 4-Isobenzofurancarboxylic acid, 5-(benzoyloxy)-1,3,3a,4,5,7a-hexahydro-3-oxo-, methyl ester, (3a.alpha.,4.alpha.,5.alpha.,7a.beta.)-(.+-.)-
CAS Registry Number 114132-98-8
Comments Less than 3 mono-isotopic peaks
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
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-/m1/s1
InChIKey BPQSJQFQNHRFPW-AAVRWANBSA-N
Molecular Weight 316.309 g/mol
SMILES [C@@]1([C@](OC(=O)c2ccccc2)(C=C[C@]2([C@]1(C(OC2)=O)[H])[H])[H])(C(=O)OC)[H]
SPLASH splash10-0a4i-0900000000-2eece51efea09680980f
Source of Spectrum J-53-1869-14
Synonyms (3a.alpha.,4.alpha.,5.alpha.,7a.beta.)-5-(benzoyloxy)-1,3,3a,4,5,7a-hexahydro-3-oxo-4-isobenzofurancarboxylic acid methyl ester methyl (3aR,4S,5R,7aS)-5-(benzoyloxy)-3-oxo-1,3,3a,4,5,7a-hexahydro-2-benzofuran-4-carboxylate
Wiley ID 1316664