[(3S)-3-[(1S)-4-methylcyclohex-3-en-1-yl]butyl] 3,5-dinitrobenzoate

Systemtic Name: [(3S)-3-[(1S)-4-methylcyclohex-3-en-1-yl]butyl] 3,5-dinitrobenzoate Openeye Name: [(3S)-3-[(1S)-4-methylcyclohex-3-en-1-yl]butyl] 3,5-dinitrobenzoate CAS Name: 3,5-dinitrobenzoic acid [(3S)-3-[(1S)-4-methyl-1-cyclohex-3-enyl]butyl] ester IUPAC Name: [(3S)-3-[(1S)-4-methylcyclohex-3-en-1-yl]butyl] 3,5-dinitrobenzoate Traditional Name: 3,5-dinitrobenzoic acid [(3S)-3-[(1S)-4-methylcyclohex-3-en-1-yl]butyl] ester Formula: C18H22N2O6 MolecularWeight: 362.37708

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CCC(CC1)C(C)CCOC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CC1=CC[C@H](CC1)[C@@H](C)CCOC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C18H22N2O6/c1-12-3-5-14(6-4-12)13(2)7-8-26-18(21)15-9-16(19(22)23)11-17(10-15)20(24)25/h3,9-11,13-14H,4-8H2,1-2H3/t13-,14+/m0/s1