[1-(1,3-benzodioxol-2-yl)-6-cyano-2-nitro-6-(3,4,5-trimethoxyphenyl)octan-3-yl] ethanoate

Systemtic Name: [1-(1,3-benzodioxol-2-yl)-6-cyano-2-nitro-6-(3,4,5-trimethoxyphenyl)octan-3-yl] ethanoate Openeye Name: [1-[2-(1,3-benzodioxol-2-yl)-1-nitro-ethyl]-4-cyano-4-(3,4,5-trimethoxyphenyl)hexyl] acetate CAS Name: acetic acid [1-(1,3-benzodioxol-2-yl)-6-cyano-2-nitro-6-(3,4,5-trimethoxyphenyl)octan-3-yl] ester IUPAC Name: [1-(1,3-benzodioxol-2-yl)-6-cyano-2-nitro-6-(3,4,5-trimethoxyphenyl)octan-3-yl] acetate Traditional Name: acetic acid [1-[2-(1,3-benzodioxol-2-yl)-1-nitro-ethyl]-4-cyano-4-(3,4,5-trimethoxyphenyl)hexyl] ester Formula: C27H32N2O9 MolecularWeight: 528.55098

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Descriptors Computed from Structure

Canonical SMILES:

CCC(CCC(C(CC1OC2=CC=CC=C2O1)[N+](=O)[O-])OC(=O)C)(C#N)C3=CC(=C(C(=C3)OC)OC)OC

Isomeric SMILES

CCC(CCC(C(CC1OC2=CC=CC=C2O1)[N+](=O)[O-])OC(=O)C)(C#N)C3=CC(=C(C(=C3)OC)OC)OC

InChI

InChI=1S/C27H32N2O9/c1-6-27(16-28,18-13-23(33-3)26(35-5)24(14-18)34-4)12-11-20(36-17(2)30)19(29(31)32)15-25-37-21-9-7-8-10-22(21)38-25/h7-10,13-14,19-20,25H,6,11-12,15H2,1-5H3