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(1S,4R,7S,8S)-7,8-Diacetoxy-3-(E,Z-2'-cyano-2'-tert-butylmercaptoethenyl)-3-aza-2-oxabicyclo[2.2.2]oct-5-ene

View entire compound with spectra: 1 MS (GC)

(1S,4R,7S,8S)-7,8-Diacetoxy-3-(E,Z-2'-cyano-2'-tert-butylmercaptoethenyl)-3-aza-2-oxabicyclo[2.2.2]oct-5-ene
SpectraBase Compound ID 2yoi10wYvA6
InChI InChI=1S/C17H22N2O5S/c1-10(20)22-15-13-6-7-14(16(15)23-11(2)21)24-19(13)9-12(8-18)25-17(3,4)5/h6-7,9,13-16H,1-5H3/b12-9+/t13-,14+,15+,16-/m1/s1
InChIKey FYQNIBVFHQLGLQ-VOFJHFORSA-N
Mol Weight 366.43 g/mol
Molecular Formula C17H22N2O5S
Exact Mass 366.124943 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID ErjOpItjTxT
Name (1S,4R,7S,8S)-7,8-Diacetoxy-3-(E,Z-2'-cyano-2'-tert-butylmercaptoethenyl)-3-aza-2-oxabicyclo[2.2.2]oct-5-ene
Alternate Name(s) (1S,4R,5S,6S)-5-(acetyloxy)-3-[(E)-2-(tert-butylsulfanyl)-2-cyanoethenyl]-2-oxa-3-azabicyclo[2.2.2]oct-7-en-6-yl acetate Acetic acid[(1R,4S,5S,6S)-5-acetoxy-2-[(E)-2-(tert-butylthio)-2-cyano-vinyl]-3-oxa-2-azabicyclo[2.2.2]oct-7-en-6-yl]ester Acetic acid[(1R,4S,5S,6S)-5-acetyloxy-2-[(E)-2-(tert-butylthio)-2-cyanoethenyl]-3-oxa-2-azabicyclo[2.2.2]oct-7-en-6-yl]ester [(1R,4S,5S,6S)-5-acetoxy-2-[(E)-2-tert-butylsulfanyl-2-cyano-vinyl]-3-oxa-2-azabicyclo[2.2.2]oct-7-en-6-yl]acetate [(1R,4S,5S,6S)-5-acetyloxy-2-[(E)-2-tert-butylsulfanyl-2-cyano-ethenyl]-3-oxa-2-azabicyclo[2.2.2]oct-7-en-6-yl]ethanoate [(1R,4S,5S,6S)-5-acetyloxy-2-[(E)-2-tert-butylsulfanyl-2-cyanoethenyl]-3-oxa-2-azabicyclo[2.2.2]oct-7-en-6-yl]acetate Acetic acid [(1R,4S,5S,6S)-5-acetyloxy-2-[(E)-2-(tert-butylthio)-2-cyanoethenyl]-3-oxa-2-azabicyclo[2.2.2]oct-7-en-6-yl] ester [(1R,4S,5S,6S)-5-acetyloxy-2-[(E)-2-tert-butylsulfanyl-2-cyanoethenyl]-3-oxa-2-azabicyclo[2.2.2]oct-7-en-6-yl] acetate [(1R,4S,5S,6S)-5-acetoxy-2-[(E)-2-tert-butylsulfanyl-2-cyano-vinyl]-3-oxa-2-azabicyclo[2.2.2]oct-7-en-6-yl] acetate [(1R,4S,5S,6S)-5-acetyloxy-2-[(E)-2-tert-butylsulfanyl-2-cyano-ethenyl]-3-oxa-2-azabicyclo[2.2.2]oct-7-en-6-yl] ethanoate
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Formula C17H22N2O5S
InChI InChI=1S/C17H22N2O5S/c1-10(20)22-15-13-6-7-14(16(15)23-11(2)21)24-19(13)9-12(8-18)25-17(3,4)5/h6-7,9,13-16H,1-5H3/b12-9+/t13-,14+,15+,16-/m1/s1
InChIKey FYQNIBVFHQLGLQ-VOFJHFORSA-N
Molecular Weight 366.432 g/mol
SMILES [C@]12(N(O[C@]([C@]([C@]2(OC(=O)C)[H])(OC(=O)C)[H])(C=C1)[H])\C=C/(C#N)SC(C)(C)C)[H]
SPLASH splash10-0006-9002000000-25dd0594042b2c692521
Source of Spectrum QC-1-407-11
Wiley ID 882808