(2S,4S)-4-tert-butyl-2-[(E,2S)-4-(4-methoxyphenyl)-1-nitro-but-3-en-2-yl]cyclohexan-1-one

Systemtic Name: (2S,4S)-4-tert-butyl-2-[(E,2S)-4-(4-methoxyphenyl)-1-nitro-but-3-en-2-yl]cyclohexan-1-one Openeye Name: (2S,4S)-4-tert-butyl-2-[(E,1S)-3-(4-methoxyphenyl)-1-(nitromethyl)allyl]cyclohexanone CAS Name: (2S,4S)-4-tert-butyl-2-[(E,2S)-4-(4-methoxyphenyl)-1-nitrobut-3-en-2-yl]-1-cyclohexanone IUPAC Name: (2S,4S)-4-tert-butyl-2-[(E,2S)-4-(4-methoxyphenyl)-1-nitrobut-3-en-2-yl]cyclohexan-1-one Traditional Name: (2S,4S)-4-tert-butyl-2-[(E,1S)-3-(4-methoxyphenyl)-1-(nitromethyl)allyl]cyclohexanone Formula: C21H29NO4 MolecularWeight: 359.45926

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1CCC(=O)C(C1)C(C[N+](=O)[O-])C=CC2=CC=C(C=C2)OC

Isomeric SMILES

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

InChI

InChI=1S/C21H29NO4/c1-21(2,3)17-9-12-20(23)19(13-17)16(14-22(24)25)8-5-15-6-10-18(26-4)11-7-15/h5-8,10-11,16-17,19H,9,12-14H2,1-4H3/b8-5+/t16-,17+,19+/m1/s1