[(2R)-1-(1-adamantyl)-1-oxidanylidene-propan-2-yl] 4,5-dimethoxy-2-nitro-benzoate

Systemtic Name: [(2R)-1-(1-adamantyl)-1-oxidanylidene-propan-2-yl] 4,5-dimethoxy-2-nitro-benzoate Openeye Name: [(1R)-2-(1-adamantyl)-1-methyl-2-oxo-ethyl] 4,5-dimethoxy-2-nitro-benzoate CAS Name: 4,5-dimethoxy-2-nitrobenzoic acid [(2R)-1-(1-adamantyl)-1-oxopropan-2-yl] ester IUPAC Name: [(2R)-1-(1-adamantyl)-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate Traditional Name: 4,5-dimethoxy-2-nitro-benzoic acid [(1R)-2-(1-adamantyl)-2-keto-1-methyl-ethyl] ester Formula: C22H27NO7 MolecularWeight: 417.45228

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)C12CC3CC(C1)CC(C3)C2)OC(=O)C4=CC(=C(C=C4[N+](=O)[O-])OC)OC

Isomeric SMILES

C[C@H](C(=O)C12CC3CC(C1)CC(C3)C2)OC(=O)C4=CC(=C(C=C4[N+](=O)[O-])OC)OC

InChI

InChI=1S/C22H27NO7/c1-12(20(24)22-9-13-4-14(10-22)6-15(5-13)11-22)30-21(25)16-7-18(28-2)19(29-3)8-17(16)23(26)27/h7-8,12-15H,4-6,9-11H2,1-3H3/t12-,13?,14?,15?,22?/m1/s1