[(1S,2R,3S)-3-cyano-2-methyl-3-(phenylcarbonyl)cyclohexyl] benzoate

Systemtic Name: [(1S,2R,3S)-3-cyano-2-methyl-3-(phenylcarbonyl)cyclohexyl] benzoate Openeye Name: [(1S,2R,3S)-3-benzoyl-3-cyano-2-methyl-cyclohexyl] benzoate CAS Name: benzoic acid [(1S,2R,3S)-3-benzoyl-3-cyano-2-methylcyclohexyl] ester IUPAC Name: [(1S,2R,3S)-3-benzoyl-3-cyano-2-methylcyclohexyl] benzoate Traditional Name: benzoic acid [(1S,2R,3S)-3-benzoyl-3-cyano-2-methyl-cyclohexyl] ester Formula: C22H21NO3 MolecularWeight: 347.40704

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(CCCC1(C#N)C(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3

Isomeric SMILES

C[C@H]1[C@H](CCC[C@]1(C#N)C(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3

InChI

InChI=1S/C22H21NO3/c1-16-19(26-21(25)18-11-6-3-7-12-18)13-8-14-22(16,15-23)20(24)17-9-4-2-5-10-17/h2-7,9-12,16,19H,8,13-14H2,1H3/t16-,19-,22+/m0/s1