[(1R,2R,5S)-5-methyl-2-(4-methylphenoxy)cyclohexyl] 3,5-dinitrobenzoate

Systemtic Name: [(1R,2R,5S)-5-methyl-2-(4-methylphenoxy)cyclohexyl] 3,5-dinitrobenzoate Openeye Name: [(1R,2R,5S)-5-methyl-2-(4-methylphenoxy)cyclohexyl] 3,5-dinitrobenzoate CAS Name: 3,5-dinitrobenzoic acid [(1R,2R,5S)-5-methyl-2-(4-methylphenoxy)cyclohexyl] ester IUPAC Name: [(1R,2R,5S)-5-methyl-2-(4-methylphenoxy)cyclohexyl] 3,5-dinitrobenzoate Traditional Name: 3,5-dinitrobenzoic acid [(1R,2R,5S)-5-methyl-2-(4-methylphenoxy)cyclohexyl] ester Formula: C21H22N2O7 MolecularWeight: 414.40858

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1CCC(C(C1)OC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-])OC3=CC=C(C=C3)C

Isomeric SMILES

C[C@H]1CC[C@H]([C@@H](C1)OC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-])OC3=CC=C(C=C3)C

InChI

InChI=1S/C21H22N2O7/c1-13-3-6-18(7-4-13)29-19-8-5-14(2)9-20(19)30-21(24)15-10-16(22(25)26)12-17(11-15)23(27)28/h3-4,6-7,10-12,14,19-20H,5,8-9H2,1-2H3/t14-,19+,20+/m0/s1