ethyl (4S,5R,6S)-6-(1,3-benzodioxol-5-yl)-5-nitro-4-phenyl-cyclohexene-1-carboxylate

Systemtic Name: ethyl (4S,5R,6S)-6-(1,3-benzodioxol-5-yl)-5-nitro-4-phenyl-cyclohexene-1-carboxylate Openeye Name: ethyl (4S,5R,6S)-6-(1,3-benzodioxol-5-yl)-5-nitro-4-phenyl-cyclohexene-1-carboxylate CAS Name: (4S,5R,6S)-6-(1,3-benzodioxol-5-yl)-5-nitro-4-phenyl-1-cyclohexenecarboxylic acid ethyl ester IUPAC Name: ethyl (4S,5R,6S)-6-(1,3-benzodioxol-5-yl)-5-nitro-4-phenylcyclohexene-1-carboxylate Traditional Name: (4S,5R,6S)-6-(1,3-benzodioxol-5-yl)-5-nitro-4-phenyl-cyclohexene-1-carboxylic acid ethyl ester Formula: C22H21NO6 MolecularWeight: 395.40524

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CCC(C(C1C2=CC3=C(C=C2)OCO3)[N+](=O)[O-])C4=CC=CC=C4

Isomeric SMILES

CCOC(=O)C1=CC[C@H]([C@H]([C@H]1C2=CC3=C(C=C2)OCO3)[N+](=O)[O-])C4=CC=CC=C4

InChI

InChI=1S/C22H21NO6/c1-2-27-22(24)17-10-9-16(14-6-4-3-5-7-14)21(23(25)26)20(17)15-8-11-18-19(12-15)29-13-28-18/h3-8,10-12,16,20-21H,2,9,13H2,1H3/t16-,20-,21+/m0/s1