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4-Isobenzofurancarboxylic acid, 5-(benzoyloxy)-1,3,3a,4,5,7a-hexahydro-3-oxo-, (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-, (3a.alpha.,4.beta.,5.beta.,7a.alpha.)-(.+-.)-
SpectraBase Compound ID 6TOuTlg3yjE
InChI InChI=1S/C16H14O6/c17-14(18)13-11(7-6-10-8-21-16(20)12(10)13)22-15(19)9-4-2-1-3-5-9/h1-7,10-13H,8H2,(H,17,18)/t10-,11-,12+,13-/m0/s1
InChIKey BPDDMDRHRAXOGZ-RVMXOQNASA-N
Mol Weight 302.28 g/mol
Molecular Formula C16H14O6
Exact Mass 302.079038 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 3qWvBtN9TPa
Name 4-Isobenzofurancarboxylic acid, 5-(benzoyloxy)-1,3,3a,4,5,7a-hexahydro-3-oxo-, (3a.alpha.,4.beta.,5.beta.,7a.alpha.)-(.+-.)-
Alternate Name(s) (3a.alpha.,4.beta.,5.beta.,7a.alpha.)-5-(benzoyloxy)-1,3,3a,5,7a-hexahydro-3-oxo-4-isobenzofurancarboxylic acid (3aR,4R,5S,7aR)-5-(benzoyloxy)-3-oxo-1,3,3a,4,5,7a-hexahydro-2-benzofuran-4-carboxylic acid
CAS Registry Number 114132-91-1
Comments Less than 3 mono-isotopic peaks
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C16H14O6
InChI InChI=1S/C16H14O6/c17-14(18)13-11(7-6-10-8-21-16(20)12(10)13)22-15(19)9-4-2-1-3-5-9/h1-7,10-13H,8H2,(H,17,18)/t10-,11-,12+,13-/m0/s1
InChIKey BPDDMDRHRAXOGZ-RVMXOQNASA-N
Molecular Weight 302.282 g/mol
SMILES OC([C@]1([C@@](OC(=O)c2ccccc2)(C=C[C@@]2([C@]1(C(OC2)=O)[H])[H])[H])[H])=O
SPLASH splash10-0udi-0900000000-0b8a61dda90967f0c80a
Source of Spectrum J-53-1868-12
Wiley ID 1304521