[(1S,2S,4S)-2-(ethoxycarbonylamino)-4-phenylmethoxy-cyclohexyl] 4-methylbenzenesulfonate

Systemtic Name: [(1S,2S,4S)-2-(ethoxycarbonylamino)-4-phenylmethoxy-cyclohexyl] 4-methylbenzenesulfonate Openeye Name: [(1S,2S,4S)-4-benzyloxy-2-(ethoxycarbonylamino)cyclohexyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [(1S,2S,4S)-2-(ethoxycarbonylamino)-4-phenylmethoxycyclohexyl] ester IUPAC Name: [(1S,2S,4S)-2-(ethoxycarbonylamino)-4-phenylmethoxycyclohexyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [(1S,2S,4S)-4-benzoxy-2-(carbethoxyamino)cyclohexyl] ester Formula: C23H29NO6S MolecularWeight: 447.54446

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)NC1CC(CCC1OS(=O)(=O)C2=CC=C(C=C2)C)OCC3=CC=CC=C3

Isomeric SMILES

CCOC(=O)N[C@H]1C[C@H](CC[C@@H]1OS(=O)(=O)C2=CC=C(C=C2)C)OCC3=CC=CC=C3

InChI

InChI=1S/C23H29NO6S/c1-3-28-23(25)24-21-15-19(29-16-18-7-5-4-6-8-18)11-14-22(21)30-31(26,27)20-12-9-17(2)10-13-20/h4-10,12-13,19,21-22H,3,11,14-16H2,1-2H3,(H,24,25)/t19-,21-,22-/m0/s1