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3a(1H)-Pentalenecarboxylic acid, 4-cyanohexahydro-1,1-dimethyl-2-oxo-, methyl ester, (3a.alpha.,4.alpha.,6a.alpha.)-(.+-.)-

View entire compound with spectra: 1 MS (GC)

3a(1H)-Pentalenecarboxylic acid, 4-cyanohexahydro-1,1-dimethyl-2-oxo-, methyl ester, (3a.alpha.,4.alpha.,6a.alpha.)-(.+-.)-
SpectraBase Compound ID 2f6TCNEKnb4
InChI InChI=1S/C13H17NO3/c1-12(2)9-5-4-8(7-14)13(9,6-10(12)15)11(16)17-3/h8-9H,4-6H2,1-3H3/t8-,9-,13+/m0/s1
InChIKey BHPBSXOXNXTKMB-MWODSPESSA-N
Mol Weight 235.28 g/mol
Molecular Formula C13H17NO3
Exact Mass 235.120843 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 5XbrtqslOC8
Name 3a(1H)-Pentalenecarboxylic acid, 4-cyanohexahydro-1,1-dimethyl-2-oxo-, methyl ester, (3a.alpha.,4.alpha.,6a.alpha.)-(.+-.)-
Alternate Name(s) methyl (3aS,4R,6aS)-4-cyano-1,1-dimethyl-2-oxohexahydro-3a(1H)-pentalenecarboxylate Methyl exo-8-cyano-4,4-dimethyl-3-oxo-cis-bicyclo[3.3.0]octane-1-carboxylate
CAS Registry Number 76679-90-8
Comments Less than 3 mono-isotopic peaks
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C13H17NO3
InChI InChI=1S/C13H17NO3/c1-12(2)9-5-4-8(7-14)13(9,6-10(12)15)11(16)17-3/h8-9H,4-6H2,1-3H3/t8-,9-,13+/m0/s1
InChIKey BHPBSXOXNXTKMB-MWODSPESSA-N
Molecular Weight 235.283 g/mol
SMILES [C@]12([C@](C(C)(C)C(C2)=O)(CC[C@]1(C#N)[H])[H])C(=O)OC
SPLASH splash10-000i-0090000000-528e567dd532a5ede2ef
Source of Spectrum I-60-832-0
Wiley ID 1237096