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4-Isobenzofurancarboxylic acid, 5-(benzoyloxy)-1,3,3a,4,5,7a-hexahydro-3-oxo-, 1-methylethyl 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-, 1-methylethyl ester, (3a.alpha.,4.alpha.,5.alpha., 7a.beta.)-(.+-.)-
SpectraBase Compound ID LqMmm8drvk4
InChI InChI=1S/C19H20O6/c1-11(2)24-19(22)16-14(9-8-13-10-23-18(21)15(13)16)25-17(20)12-6-4-3-5-7-12/h3-9,11,13-16H,10H2,1-2H3/t13-,14-,15-,16-/m1/s1
InChIKey LSBLHXSBSUTQES-KLHDSHLOSA-N
Mol Weight 344.36 g/mol
Molecular Formula C19H20O6
Exact Mass 344.125988 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID DXGDkBPKx8p
Name 4-Isobenzofurancarboxylic acid, 5-(benzoyloxy)-1,3,3a,4,5,7a-hexahydro-3-oxo-, 1-methylethyl ester, (3a.alpha.,4.alpha.,5.alpha., 7a.beta.)-(.+-.)-
CAS Registry Number 114133-21-0
Comments Less than 3 mono-isotopic peaks
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C19H20O6
InChI InChI=1S/C19H20O6/c1-11(2)24-19(22)16-14(9-8-13-10-23-18(21)15(13)16)25-17(20)12-6-4-3-5-7-12/h3-9,11,13-16H,10H2,1-2H3/t13-,14-,15-,16-/m1/s1
InChIKey LSBLHXSBSUTQES-KLHDSHLOSA-N
Molecular Weight 344.363 g/mol
SMILES [C@]1(C(OC(C)C)=O)([C@](OC(=O)c2ccccc2)(C=C[C@]2([C@]1(C(OC2)=O)[H])[H])[H])[H]
SPLASH splash10-0a4i-0900000000-ff9c3fc73b507071a3b8
Source of Spectrum J-53-1870-29
Synonyms 5-(benzoyloxy)-1,3,3a,4,5,7a-hexahydro-3-oxo-4-isobenzofurancarboxylic acid isopropyl ester isopropyl (3aR,4S,5R,7aS)-5-(benzoyloxy)-3-oxo-1,3,3a,4,5,7a-hexahydro-2-benzofuran-4-carboxylate
Wiley ID 1337898