[(1S,2S)-2-(2,2-dimethylpropanoyloxymethyl)-2-methyl-3-oxidanylidene-cyclooctyl] 3,5-dinitrobenzoate

Systemtic Name: [(1S,2S)-2-(2,2-dimethylpropanoyloxymethyl)-2-methyl-3-oxidanylidene-cyclooctyl] 3,5-dinitrobenzoate Openeye Name: [(1S,2S)-2-(2,2-dimethylpropanoyloxymethyl)-2-methyl-3-oxo-cyclooctyl] 3,5-dinitrobenzoate CAS Name: 3,5-dinitrobenzoic acid [(1S,2S)-2-[(2,2-dimethyl-1-oxopropoxy)methyl]-2-methyl-3-oxocyclooctyl] ester IUPAC Name: [(1S,2S)-2-(2,2-dimethylpropanoyloxymethyl)-2-methyl-3-oxocyclooctyl] 3,5-dinitrobenzoate Traditional Name: 3,5-dinitrobenzoic acid [(1S,2S)-3-keto-2-methyl-2-(pivaloyloxymethyl)cyclooctyl] ester Formula: C22H28N2O9 MolecularWeight: 464.46572

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Descriptors Computed from Structure

Canonical SMILES:

CC1(C(CCCCCC1=O)OC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-])COC(=O)C(C)(C)C

Isomeric SMILES

C[C@@]1([C@H](CCCCCC1=O)OC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-])COC(=O)C(C)(C)C

InChI

InChI=1S/C22H28N2O9/c1-21(2,3)20(27)32-13-22(4)17(25)8-6-5-7-9-18(22)33-19(26)14-10-15(23(28)29)12-16(11-14)24(30)31/h10-12,18H,5-9,13H2,1-4H3/t18-,22+/m0/s1