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1H-Isoindole-4-carboxylic acid, 3a,4-dichloro-2,3,3a,4,5,7a-hexahydro-5-methyl-3-oxo-2-(phenylmethyl)-, (3a.alpha.,4.alpha.,5.alpha.,7a.beta.)-(.+-.)-

View entire compound with spectra: 1 MS (GC)

1H-Isoindole-4-carboxylic acid, 3a,4-dichloro-2,3,3a,4,5,7a-hexahydro-5-methyl-3-oxo-2-(phenylmethyl)-, (3a.alpha.,4.alpha.,5.alpha.,7a.beta.)-(.+-.)-
SpectraBase Compound ID FxlyKJOchdg
InChI InChI=1S/C17H17Cl2NO3/c1-11-7-8-13-10-20(9-12-5-3-2-4-6-12)14(21)17(13,19)16(11,18)15(22)23/h2-8,11,13H,9-10H2,1H3,(H,22,23)/t11-,13-,16-,17-/m1/s1
InChIKey MALBCXZGEMVDJU-MCPWVCTESA-N
Mol Weight 354.23 g/mol
Molecular Formula C17H17Cl2NO3
Exact Mass 353.058549 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID EpN4sA0R25B
Name 1H-Isoindole-4-carboxylic acid, 3a,4-dichloro-2,3,3a,4,5,7a-hexahydro-5-methyl-3-oxo-2-(phenylmethyl)-, (3a.alpha.,4.alpha.,5.alpha.,7a.beta.)-(.+-.)-
CAS Registry Number 122457-53-8
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C17H17Cl2NO3
InChI InChI=1S/C17H17Cl2NO3/c1-11-7-8-13-10-20(9-12-5-3-2-4-6-12)14(21)17(13,19)16(11,18)15(22)23/h2-8,11,13H,9-10H2,1H3,(H,22,23)/t11-,13-,16-,17-/m1/s1
InChIKey MALBCXZGEMVDJU-MCPWVCTESA-N
Molecular Weight 354.233 g/mol
SMILES OC([C@]1([C@@]2(C(N(Cc3ccccc3)C[C@]2(C=C[C@]1(C)[H])[H])=O)Cl)Cl)=O
SPLASH splash10-00du-7890000000-8d41cfb4822c02de6ea7
Source of Spectrum KC-1989-1002-41
Synonyms (1RS,2SR,3RS,6RS)-8-benzyl-1,2-dichloro-3-methyl-9-oxo-azabicyclo[4.3.0]non-4-ene-2-carboxylic acid (3aR,4R,5R,7aR)-2-benzyl-3a,4-dichloro-5-methyl-3-oxo-2,3,3a,4,5,7a-hexahydro-1H-isoindole-4-carboxylic acid
Wiley ID 1343839