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

View entire compound with spectra: 1 MS (GC)

4-Isobenzofurancarboxylic acid, 5-(benzoyloxy)-1,3,3a,4,5,7a-hexahydro-3-oxo-, ethyl ester, (3a.alpha.,4.beta.,5.beta.,7a.alpha.)-(.+-.)-
SpectraBase Compound ID Jt4mFLFMnyK
InChI InChI=1S/C18H18O6/c1-2-22-18(21)15-13(9-8-12-10-23-17(20)14(12)15)24-16(19)11-6-4-3-5-7-11/h3-9,12-15H,2,10H2,1H3/t12-,13-,14+,15-/m0/s1
InChIKey LRDWVNHSZQXKHM-XQLPTFJDSA-N
Mol Weight 330.34 g/mol
Molecular Formula C18H18O6
Exact Mass 330.110338 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID EhqsMQmAlcW
Name 4-Isobenzofurancarboxylic acid, 5-(benzoyloxy)-1,3,3a,4,5,7a-hexahydro-3-oxo-, ethyl ester, (3a.alpha.,4.beta.,5.beta.,7a.alpha.)-(.+-.)-
Alternate Name(s) 5-(benzoyloxy)-1,3,3a,4,5,7a-hexahydro-3-oxo-4-isobenzofurancarboxylic acid ethyl ester ethyl (3aR,4R,5S,7aR)-5-(benzoyloxy)-3-oxo-1,3,3a,4,5,7a-hexahydro-2-benzofuran-4-carboxylate
CAS Registry Number 114133-12-9
Comments Less than 3 mono-isotopic peaks
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C18H18O6
InChI InChI=1S/C18H18O6/c1-2-22-18(21)15-13(9-8-12-10-23-17(20)14(12)15)24-16(19)11-6-4-3-5-7-11/h3-9,12-15H,2,10H2,1H3/t12-,13-,14+,15-/m0/s1
InChIKey LRDWVNHSZQXKHM-XQLPTFJDSA-N
Molecular Weight 330.336 g/mol
SMILES [C@]1([C@@](OC(=O)c2ccccc2)(C=C[C@@]2([C@]1(C(OC2)=O)[H])[H])[H])(C(=O)OCC)[H]
SPLASH splash10-0a4i-0900000000-6c1f06b6f210a41c2454
Source of Spectrum J-53-1870-28
Wiley ID 1327802