[(1S,2R,5S)-5-methyl-2-propan-2-yl-cyclohexyl] 3-methyl-4-nitro-benzoate

Systemtic Name: [(1S,2R,5S)-5-methyl-2-propan-2-yl-cyclohexyl] 3-methyl-4-nitro-benzoate Openeye Name: [(1S,2R,5S)-2-isopropyl-5-methyl-cyclohexyl] 3-methyl-4-nitro-benzoate CAS Name: 3-methyl-4-nitrobenzoic acid [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] ester IUPAC Name: [(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-methyl-4-nitrobenzoate Traditional Name: 3-methyl-4-nitro-benzoic acid [(1S,2R,5S)-2-isopropyl-5-methyl-cyclohexyl] ester Formula: C18H25NO4 MolecularWeight: 319.3954

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H25NO4/c1-11(2)15-7-5-12(3)9-17(15)23-18(20)14-6-8-16(19(21)22)13(4)10-14/h6,8,10-12,15,17H,5,7,9H2,1-4H3/t12-,15+,17-/m0/s1