[(4S,4aR,8aS)-2-(phenylmethyl)-3,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,2]oxazin-4-yl] 4-methylbenzenesulfonate

Systemtic Name: [(4S,4aR,8aS)-2-(phenylmethyl)-3,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,2]oxazin-4-yl] 4-methylbenzenesulfonate Openeye Name: [(4S,4aR,8aS)-2-benzyl-3,4,4a,5,6,7,8,8a-octahydrobenzo[e]oxazin-4-yl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [(4S,4aR,8aS)-2-(phenylmethyl)-3,4,4a,5,6,7,8,8a-octahydrobenzo[e]oxazin-4-yl] ester IUPAC Name: [(4S,4aR,8aS)-2-benzyl-3,4,4a,5,6,7,8,8a-octahydrobenzo[e]oxazin-4-yl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [(4S,4aR,8aS)-2-benzyl-3,4,4a,5,6,7,8,8a-octahydrobenzo[e]oxazin-4-yl] ester Formula: C22H27NO4S MolecularWeight: 401.51908

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC2CN(OC3C2CCCC3)CC4=CC=CC=C4

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O[C@@H]2CN(O[C@@H]3[C@H]2CCCC3)CC4=CC=CC=C4

InChI

InChI=1S/C22H27NO4S/c1-17-11-13-19(14-12-17)28(24,25)27-22-16-23(15-18-7-3-2-4-8-18)26-21-10-6-5-9-20(21)22/h2-4,7-8,11-14,20-22H,5-6,9-10,15-16H2,1H3/t20-,21+,22-/m1/s1