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

Systemtic Name: [2-[(1S,2R,5S)-5-methyl-2-propan-2-yl-cyclohexyl]oxy-2-oxidanylidene-ethyl] 4-methylsulfonyl-3-nitro-benzoate Openeye Name: [2-[(1S,2R,5S)-2-isopropyl-5-methyl-cyclohexoxy]-2-oxo-ethyl] 4-methylsulfonyl-3-nitro-benzoate CAS Name: 4-methylsulfonyl-3-nitrobenzoic acid [2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] ester IUPAC Name: [2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate Traditional Name: 4-mesyl-3-nitro-benzoic acid [2-[(1S,2R,5S)-2-isopropyl-5-methyl-cyclohexoxy]-2-keto-ethyl] ester Formula: C20H27NO8S MolecularWeight: 441.49528

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H27NO8S/c1-12(2)15-7-5-13(3)9-17(15)29-19(22)11-28-20(23)14-6-8-18(30(4,26)27)16(10-14)21(24)25/h6,8,10,12-13,15,17H,5,7,9,11H2,1-4H3/t13-,15+,17-/m0/s1