[(2S,3R,4R,5R,6R)-3-acetamido-2-prop-2-enoxy-5-thiocyanato-6-(thiocyanatomethyl)oxan-4-yl] benzoate

Systemtic Name: [(2S,3R,4R,5R,6R)-3-acetamido-2-prop-2-enoxy-5-thiocyanato-6-(thiocyanatomethyl)oxan-4-yl] benzoate Openeye Name: [(2S,3R,4R,5R,6R)-3-acetamido-2-allyloxy-5-thiocyanato-6-(thiocyanatomethyl)tetrahydropyran-4-yl] benzoate CAS Name: benzoic acid [(2S,3R,4R,5R,6R)-3-acetamido-2-prop-2-enoxy-5-thiocyanato-6-(thiocyanatomethyl)-4-oxanyl] ester IUPAC Name: [(2S,3R,4R,5R,6R)-3-acetamido-2-prop-2-enoxy-5-thiocyanato-6-(thiocyanatomethyl)oxan-4-yl] benzoate Traditional Name: benzoic acid [(2S,3R,4R,5R,6R)-3-acetamido-2-allyloxy-5-thiocyanato-6-(thiocyanatomethyl)tetrahydropyran-4-yl] ester Formula: C20H21N3O5S2 MolecularWeight: 447.52784

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC1C(C(C(OC1OCC=C)CSC#N)SC#N)OC(=O)C2=CC=CC=C2

Isomeric SMILES

CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1OCC=C)CSC#N)SC#N)OC(=O)C2=CC=CC=C2

InChI

InChI=1S/C20H21N3O5S2/c1-3-9-26-20-16(23-13(2)24)17(28-19(25)14-7-5-4-6-8-14)18(30-12-22)15(27-20)10-29-11-21/h3-8,15-18,20H,1,9-10H2,2H3,(H,23,24)/t15-,16-,17-,18+,20+/m1/s1