[(1S,3R)-2-(1,3-dioxan-2-ylmethyl)-2-nitro-3-(phenylcarbonyloxy)cyclohexyl] benzoate

Systemtic Name: [(1S,3R)-2-(1,3-dioxan-2-ylmethyl)-2-nitro-3-(phenylcarbonyloxy)cyclohexyl] benzoate Openeye Name: [(1S,3R)-3-benzoyloxy-2-(1,3-dioxan-2-ylmethyl)-2-nitro-cyclohexyl] benzoate CAS Name: benzoic acid [(1S,3R)-3-benzoyloxy-2-(1,3-dioxan-2-ylmethyl)-2-nitrocyclohexyl] ester IUPAC Name: [(1S,3R)-3-benzoyloxy-2-(1,3-dioxan-2-ylmethyl)-2-nitrocyclohexyl] benzoate Traditional Name: benzoic acid [(1S,3R)-3-benzoyloxy-2-(1,3-dioxan-2-ylmethyl)-2-nitro-cyclohexyl] ester Formula: C25H27NO8 MolecularWeight: 469.48378

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(C(C(C1)OC(=O)C2=CC=CC=C2)(CC3OCCCO3)[N+](=O)[O-])OC(=O)C4=CC=CC=C4

Isomeric SMILES

C1C[C@H](C([C@H](C1)OC(=O)C2=CC=CC=C2)(CC3OCCCO3)[N+](=O)[O-])OC(=O)C4=CC=CC=C4

InChI

InChI=1S/C25H27NO8/c27-23(18-9-3-1-4-10-18)33-20-13-7-14-21(34-24(28)19-11-5-2-6-12-19)25(20,26(29)30)17-22-31-15-8-16-32-22/h1-6,9-12,20-22H,7-8,13-17H2/t20-,21+,25?