(phenylmethyl) (4R,6R)-4-methylsulfanyl-6-phenylmethoxy-4-(phenylmethoxymethyl)azocane-1-carboxylate

Systemtic Name: (phenylmethyl) (4R,6R)-4-methylsulfanyl-6-phenylmethoxy-4-(phenylmethoxymethyl)azocane-1-carboxylate Openeye Name: benzyl (4R,6R)-6-benzyloxy-4-(benzyloxymethyl)-4-methylsulfanyl-azocane-1-carboxylate CAS Name: (4R,6R)-4-(methylthio)-6-phenylmethoxy-4-(phenylmethoxymethyl)-1-azocanecarboxylic acid (phenylmethyl) ester IUPAC Name: benzyl (4R,6R)-4-methylsulfanyl-6-phenylmethoxy-4-(phenylmethoxymethyl)azocane-1-carboxylate Traditional Name: (4R,6R)-6-benzoxy-4-(benzoxymethyl)-4-(methylthio)azocane-1-carboxylic acid benzyl ester Formula: C31H37NO4S MolecularWeight: 519.69478

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Descriptors Computed from Structure

Canonical SMILES:

CSC1(CCN(CCC(C1)OCC2=CC=CC=C2)C(=O)OCC3=CC=CC=C3)COCC4=CC=CC=C4

Isomeric SMILES

CS[C@@]1(CCN(CC[C@H](C1)OCC2=CC=CC=C2)C(=O)OCC3=CC=CC=C3)COCC4=CC=CC=C4

InChI

InChI=1S/C31H37NO4S/c1-37-31(25-34-22-26-11-5-2-6-12-26)18-20-32(30(33)36-24-28-15-9-4-10-16-28)19-17-29(21-31)35-23-27-13-7-3-8-14-27/h2-16,29H,17-25H2,1H3/t29-,31-/m1/s1