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Methyl (1R*,2S*,4S*)-2-benzoyl-4-hydroxy-6-oxo-4-phenylcyclohexane-1-carboxylate

View entire compound with spectra: 1 NMR, and 1 MS (GC)

Methyl (1R*,2S*,4S*)-2-benzoyl-4-hydroxy-6-oxo-4-phenylcyclohexane-1-carboxylate
SpectraBase Compound ID 8TfKTQFh66d
InChI InChI=1S/C21H20O5/c1-26-20(24)18-16(19(23)14-8-4-2-5-9-14)12-21(25,13-17(18)22)15-10-6-3-7-11-15/h2-11,16,18,25H,12-13H2,1H3/t16-,18+,21-/m0/s1
InChIKey WPVQEKZSEDDDPP-CDXJDZJCSA-N
Mol Weight 352.39 g/mol
Molecular Formula C21H20O5
Exact Mass 352.131074 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID KsmbdwDbYUU
Name Methyl (1R*,2S*,4S*)-2-benzoyl-4-hydroxy-6-oxo-4-phenylcyclohexane-1-carboxylate
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 352.131073739 u
Formula C21H20O5
InChI InChI=1S/C21H20O5/c1-26-20(24)18-16(19(23)14-8-4-2-5-9-14)12-21(25,13-17(18)22)15-10-6-3-7-11-15/h2-11,16,18,25H,12-13H2,1H3/t16-,18+,21-/m0/s1
InChIKey WPVQEKZSEDDDPP-CDXJDZJCSA-N
Molecular Weight 352.386 g/mol
SMILES [C@@]1([C@@](C(=O)C=2C=CC=CC2)(C[C@](CC1=O)(C=1C=CC=CC1)O)[H])(C(=O)OC)[H]