[(1R,2R,5S)-2-(1,3-benzodioxol-5-yloxy)-5-methyl-cyclohexyl] 3,5-dinitrobenzoate

Systemtic Name: [(1R,2R,5S)-2-(1,3-benzodioxol-5-yloxy)-5-methyl-cyclohexyl] 3,5-dinitrobenzoate Openeye Name: [(1R,2R,5S)-2-(1,3-benzodioxol-5-yloxy)-5-methyl-cyclohexyl] 3,5-dinitrobenzoate CAS Name: 3,5-dinitrobenzoic acid [(1R,2R,5S)-2-(1,3-benzodioxol-5-yloxy)-5-methylcyclohexyl] ester IUPAC Name: [(1R,2R,5S)-2-(1,3-benzodioxol-5-yloxy)-5-methylcyclohexyl] 3,5-dinitrobenzoate Traditional Name: 3,5-dinitrobenzoic acid [(1R,2R,5S)-2-(1,3-benzodioxol-5-yloxy)-5-methyl-cyclohexyl] ester Formula: C21H20N2O9 MolecularWeight: 444.3915

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCC(C(C1)OC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-])OC3=CC4=C(C=C3)OCO4

Isomeric SMILES

C[C@H]1CC[C@H]([C@@H](C1)OC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-])OC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C21H20N2O9/c1-12-2-4-18(31-16-3-5-17-19(10-16)30-11-29-17)20(6-12)32-21(24)13-7-14(22(25)26)9-15(8-13)23(27)28/h3,5,7-10,12,18,20H,2,4,6,11H2,1H3/t12-,18+,20+/m0/s1