[(3S,4R)-4-[(E)-2-cyanoethenyl]-3,4-dimethyl-8-oxidanyl-octyl] 4-methylbenzenesulfonate

Systemtic Name: [(3S,4R)-4-[(E)-2-cyanoethenyl]-3,4-dimethyl-8-oxidanyl-octyl] 4-methylbenzenesulfonate Openeye Name: [(3S,4R)-4-[(E)-2-cyanovinyl]-8-hydroxy-3,4-dimethyl-octyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [(3S,4R)-4-[(E)-2-cyanoethenyl]-8-hydroxy-3,4-dimethyloctyl] ester IUPAC Name: [(3S,4R)-4-[(E)-2-cyanoethenyl]-8-hydroxy-3,4-dimethyloctyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [(E,3S,4R)-6-cyano-4-(4-hydroxybutyl)-3,4-dimethyl-hex-5-enyl] ester Formula: C20H29NO4S MolecularWeight: 379.51356

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OCCC(C)C(C)(CCCCO)C=CC#N

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCC[C@H](C)[C@@](C)(CCCCO)/C=C/C#N

InChI

InChI=1S/C20H29NO4S/c1-17-7-9-19(10-8-17)26(23,24)25-16-11-18(2)20(3,13-6-14-21)12-4-5-15-22/h6-10,13,18,22H,4-5,11-12,15-16H2,1-3H3/b13-6+/t18-,20-/m0/s1