[(1R,2S,5R)-5-methyl-2-propan-2-yl-cyclohexyl] (E)-2-cyano-5-oxidanylidene-2-phenethyl-hex-3-enoate

Systemtic Name: [(1R,2S,5R)-5-methyl-2-propan-2-yl-cyclohexyl] (E)-2-cyano-5-oxidanylidene-2-phenethyl-hex-3-enoate Openeye Name: [(1R,2S,5R)-2-isopropyl-5-methyl-cyclohexyl] (E)-2-cyano-5-oxo-2-phenethyl-hex-3-enoate CAS Name: (E)-2-cyano-5-oxo-2-phenethyl-3-hexenoic acid [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] ester IUPAC Name: [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (E)-2-cyano-5-oxo-2-phenethylhex-3-enoate Traditional Name: (E)-2-cyano-5-keto-2-phenethyl-hex-3-enoic acid [(1R,2S,5R)-2-isopropyl-5-methyl-cyclohexyl] ester Formula: C25H33NO3 MolecularWeight: 395.53442

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCC(C(C1)OC(=O)C(CCC2=CC=CC=C2)(C=CC(=O)C)C#N)C(C)C

Isomeric SMILES

C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)C(CCC2=CC=CC=C2)(/C=C/C(=O)C)C#N)C(C)C

InChI

InChI=1S/C25H33NO3/c1-18(2)22-11-10-19(3)16-23(22)29-24(28)25(17-26,14-12-20(4)27)15-13-21-8-6-5-7-9-21/h5-9,12,14,18-19,22-23H,10-11,13,15-16H2,1-4H3/b14-12+/t19-,22+,23-,25?/m1/s1