[(2S)-1-oxidanylidene-1-(2,4,5-trimethylphenyl)propan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate

Systemtic Name: [(2S)-1-oxidanylidene-1-(2,4,5-trimethylphenyl)propan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate Openeye Name: [(1S)-1-methyl-2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate CAS Name: 6-nitro-2,3-dihydro-1,4-benzodioxin-7-carboxylic acid [(2S)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] ester IUPAC Name: [(2S)-1-oxo-1-(2,4,5-trimethylphenyl)propan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate Traditional Name: 6-nitro-2,3-dihydro-1,4-benzodioxin-7-carboxylic acid [(1S)-2-keto-1-methyl-2-(2,4,5-trimethylphenyl)ethyl] ester Formula: C21H21NO7 MolecularWeight: 399.39394

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1C(=O)C(C)OC(=O)C2=CC3=C(C=C2[N+](=O)[O-])OCCO3)C)C

Isomeric SMILES

CC1=CC(=C(C=C1C(=O)[C@H](C)OC(=O)C2=CC3=C(C=C2[N+](=O)[O-])OCCO3)C)C

InChI

InChI=1S/C21H21NO7/c1-11-7-13(3)15(8-12(11)2)20(23)14(4)29-21(24)16-9-18-19(28-6-5-27-18)10-17(16)22(25)26/h7-10,14H,5-6H2,1-4H3/t14-/m0/s1