[(2S)-1-(1-adamantyl)-1-oxidanylidene-propan-2-yl] 4-methyl-3-nitro-benzoate

Systemtic Name: [(2S)-1-(1-adamantyl)-1-oxidanylidene-propan-2-yl] 4-methyl-3-nitro-benzoate Openeye Name: [(1S)-2-(1-adamantyl)-1-methyl-2-oxo-ethyl] 4-methyl-3-nitro-benzoate CAS Name: 4-methyl-3-nitrobenzoic acid [(2S)-1-(1-adamantyl)-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-(1-adamantyl)-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate Traditional Name: 4-methyl-3-nitro-benzoic acid [(1S)-2-(1-adamantyl)-2-keto-1-methyl-ethyl] ester Formula: C21H25NO5 MolecularWeight: 371.4269

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)OC(C)C(=O)C23CC4CC(C2)CC(C4)C3)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)O[C@@H](C)C(=O)C23CC4CC(C2)CC(C4)C3)[N+](=O)[O-]

InChI

InChI=1S/C21H25NO5/c1-12-3-4-17(8-18(12)22(25)26)20(24)27-13(2)19(23)21-9-14-5-15(10-21)7-16(6-14)11-21/h3-4,8,13-16H,5-7,9-11H2,1-2H3/t13-,14?,15?,16?,21?/m0/s1