[(3aR,5S,6R,6aR)-5-[(1R)-2-acetyloxy-1-ethanoylsulfanyl-ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2-(azidomethyl)benzoate

Systemtic Name: [(3aR,5S,6R,6aR)-5-[(1R)-2-acetyloxy-1-ethanoylsulfanyl-ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2-(azidomethyl)benzoate Openeye Name: [(3aR,5S,6R,6aR)-5-[(1R)-2-acetoxy-1-acetylsulfanyl-ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2-(azidomethyl)benzoate CAS Name: 2-(azidomethyl)benzoic acid [(3aR,5S,6R,6aR)-5-[(1R)-2-acetyloxy-1-(acetylthio)ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] ester IUPAC Name: [(3aR,5S,6R,6aR)-5-[(1R)-2-acetyloxy-1-acetylsulfanylethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2-(azidomethyl)benzoate Traditional Name: 2-(azidomethyl)benzoic acid [(3aR,5S,6R,6aR)-5-[(1R)-2-acetoxy-1-(acetylthio)ethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] ester Formula: C21H25N3O8S MolecularWeight: 479.5035

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OCC(C1C(C2C(O1)OC(O2)(C)C)OC(=O)C3=CC=CC=C3CN=[N+]=[N-])SC(=O)C

Isomeric SMILES

CC(=O)OC[C@H]([C@@H]1[C@@H]([C@@H]2[C@H](O1)OC(O2)(C)C)OC(=O)C3=CC=CC=C3CN=[N+]=[N-])SC(=O)C

InChI

InChI=1S/C21H25N3O8S/c1-11(25)28-10-15(33-12(2)26)16-17(18-20(30-16)32-21(3,4)31-18)29-19(27)14-8-6-5-7-13(14)9-23-24-22/h5-8,15-18,20H,9-10H2,1-4H3/t15-,16-,17+,18-,20-/m1/s1