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

View entire compound with spectra: 1 MS (GC)

3a(1H)-Pentalenecarboxylic acid, hexahydro-1,1-dimethyl-2-oxo-4-phenyl-, methyl ester, (3a.alpha.,4.alpha.,6a.alpha.)-(.+-.)-
SpectraBase Compound ID C01TpYJOLIV
InChI InChI=1S/C18H22O3/c1-17(2)14-10-9-13(12-7-5-4-6-8-12)18(14,11-15(17)19)16(20)21-3/h4-8,13-14H,9-11H2,1-3H3/t13-,14-,18+/m0/s1
InChIKey HKNOMRBSTUIWDA-SUNYJGFJSA-N
Mol Weight 286.37 g/mol
Molecular Formula C18H22O3
Exact Mass 286.156895 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID He7OmVJsygc
Name 3a(1H)-Pentalenecarboxylic acid, hexahydro-1,1-dimethyl-2-oxo-4-phenyl-, methyl ester, (3a.alpha.,4.alpha.,6a.alpha.)-(.+-.)-
CAS Registry Number 76679-88-4
Comments Less than 3 mono-isotopic peaks
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C18H22O3
InChI InChI=1S/C18H22O3/c1-17(2)14-10-9-13(12-7-5-4-6-8-12)18(14,11-15(17)19)16(20)21-3/h4-8,13-14H,9-11H2,1-3H3/t13-,14-,18+/m0/s1
InChIKey HKNOMRBSTUIWDA-SUNYJGFJSA-N
Molecular Weight 286.371 g/mol
SMILES [C@]12([C@](C(C)(C)C(C2)=O)(CC[C@]1(c1ccccc1)[H])[H])C(=O)OC
SPLASH splash10-000i-0090000000-33f76637806913682c93
Source of Spectrum I-60-832-0
Synonyms methyl (3aR,4S,6aS)-1,1-dimethyl-2-oxo-4-phenylhexahydro-3a(1H)-pentalenecarboxylate Methyl 4,4-dimethyl-3-oxo-exo-8-phenyl-cis-bicyclo[3.3.0]-octane-1-carboxylate
Wiley ID 1290145