[(2S,3aR,4S,5R,7aS)-4-oxidanyl-2-phenyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] 4-nitrobenzoate

Systemtic Name: [(2S,3aR,4S,5R,7aS)-4-oxidanyl-2-phenyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] 4-nitrobenzoate Openeye Name: [(2S,3aR,4S,5R,7aS)-4-hydroxy-2-phenyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] 4-nitrobenzoate CAS Name: 4-nitrobenzoic acid [(2S,3aR,4S,5R,7aS)-4-hydroxy-2-phenyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] ester IUPAC Name: [(2S,3aR,4S,5R,7aS)-4-hydroxy-2-phenyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] 4-nitrobenzoate Traditional Name: 4-nitrobenzoic acid [(2S,3aR,4S,5R,7aS)-4-hydroxy-2-phenyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] ester Formula: C20H17NO7 MolecularWeight: 383.35148

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C2OC3C=CC(C(C3O2)O)OC(=O)C4=CC=C(C=C4)[N+](=O)[O-]

Isomeric SMILES

C1=CC=C(C=C1)[C@H]2O[C@H]3C=C[C@H]([C@@H]([C@H]3O2)O)OC(=O)C4=CC=C(C=C4)[N+](=O)[O-]

InChI

InChI=1S/C20H17NO7/c22-17-15(26-19(23)12-6-8-14(9-7-12)21(24)25)10-11-16-18(17)28-20(27-16)13-4-2-1-3-5-13/h1-11,15-18,20,22H/t15-,16+,17+,18+,20+/m1/s1