[2-[(1S,2R,5S)-5-methyl-2-propan-2-yl-cyclohexyl]oxy-2-oxidanylidene-ethyl] 2-(2-cyanophenyl)sulfanylbenzoate

Systemtic Name: [2-[(1S,2R,5S)-5-methyl-2-propan-2-yl-cyclohexyl]oxy-2-oxidanylidene-ethyl] 2-(2-cyanophenyl)sulfanylbenzoate Openeye Name: [2-[(1S,2R,5S)-2-isopropyl-5-methyl-cyclohexoxy]-2-oxo-ethyl] 2-(2-cyanophenyl)sulfanylbenzoate CAS Name: 2-[(2-cyanophenyl)thio]benzoic acid [2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] ester IUPAC Name: [2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate Traditional Name: 2-[(2-cyanophenyl)thio]benzoic acid [2-[(1S,2R,5S)-2-isopropyl-5-methyl-cyclohexoxy]-2-keto-ethyl] ester Formula: C26H29NO4S MolecularWeight: 451.57776

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCC(C(C1)OC(=O)COC(=O)C2=CC=CC=C2SC3=CC=CC=C3C#N)C(C)C

Isomeric SMILES

C[C@H]1CC[C@@H]([C@H](C1)OC(=O)COC(=O)C2=CC=CC=C2SC3=CC=CC=C3C#N)C(C)C

InChI

InChI=1S/C26H29NO4S/c1-17(2)20-13-12-18(3)14-22(20)31-25(28)16-30-26(29)21-9-5-7-11-24(21)32-23-10-6-4-8-19(23)15-27/h4-11,17-18,20,22H,12-14,16H2,1-3H3/t18-,20+,22-/m0/s1