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

Systemtic Name: [(1S,2R)-2-(2,2-dimethylpropanoyloxymethyl)-2-methyl-3-oxidanylidene-cycloheptyl] 3,5-dinitrobenzoate Openeye Name: [(1S,2R)-2-(2,2-dimethylpropanoyloxymethyl)-2-methyl-3-oxo-cycloheptyl] 3,5-dinitrobenzoate CAS Name: 3,5-dinitrobenzoic acid [(1S,2R)-2-[(2,2-dimethyl-1-oxopropoxy)methyl]-2-methyl-3-oxocycloheptyl] ester IUPAC Name: [(1S,2R)-2-(2,2-dimethylpropanoyloxymethyl)-2-methyl-3-oxocycloheptyl] 3,5-dinitrobenzoate Traditional Name: 3,5-dinitrobenzoic acid [(1S,2R)-3-keto-2-methyl-2-(pivaloyloxymethyl)cycloheptyl] ester Formula: C21H26N2O9 MolecularWeight: 450.43914

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Descriptors Computed from Structure

Canonical SMILES:

CC1(C(CCCCC1=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](CCCCC1=O)OC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-])COC(=O)C(C)(C)C

InChI

InChI=1S/C21H26N2O9/c1-20(2,3)19(26)31-12-21(4)16(24)7-5-6-8-17(21)32-18(25)13-9-14(22(27)28)11-15(10-13)23(29)30/h9-11,17H,5-8,12H2,1-4H3/t17-,21-/m0/s1