[(3S,4S)-3-methyl-1-oxidanylidene-1-propan-2-yloxy-octan-4-yl] 3,5-dinitrobenzoate

Systemtic Name: [(3S,4S)-3-methyl-1-oxidanylidene-1-propan-2-yloxy-octan-4-yl] 3,5-dinitrobenzoate Openeye Name: [(1S)-1-[(1S)-3-isopropoxy-1-methyl-3-oxo-propyl]pentyl] 3,5-dinitrobenzoate CAS Name: 3,5-dinitrobenzoic acid [(3S,4S)-3-methyl-1-oxo-1-propan-2-yloxyoctan-4-yl] ester IUPAC Name: [(3S,4S)-3-methyl-1-oxo-1-propan-2-yloxyoctan-4-yl] 3,5-dinitrobenzoate Traditional Name: 3,5-dinitrobenzoic acid [(1S)-1-[(1S)-3-isopropoxy-3-keto-1-methyl-propyl]pentyl] ester Formula: C19H26N2O8 MolecularWeight: 410.41834

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(C(C)CC(=O)OC(C)C)OC(=O)C1=CC(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CCCC[C@@H]([C@@H](C)CC(=O)OC(C)C)OC(=O)C1=CC(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C19H26N2O8/c1-5-6-7-17(13(4)8-18(22)28-12(2)3)29-19(23)14-9-15(20(24)25)11-16(10-14)21(26)27/h9-13,17H,5-8H2,1-4H3/t13-,17-/m0/s1