[(2E,5E)-6-[(1S,2Z,3S)-3-(3,5-dinitrophenyl)carbonyloxy-2-(2-ethoxy-2-oxidanylidene-ethylidene)-1-methyl-cyclopentyl]-3-methyl-hexa-2,5-dienyl] 3,5-dinitrobenzoate

Systemtic Name: [(2E,5E)-6-[(1S,2Z,3S)-3-(3,5-dinitrophenyl)carbonyloxy-2-(2-ethoxy-2-oxidanylidene-ethylidene)-1-methyl-cyclopentyl]-3-methyl-hexa-2,5-dienyl] 3,5-dinitrobenzoate Openeye Name: [(2E,5E)-6-[(1S,2Z,3S)-3-(3,5-dinitrobenzoyl)oxy-2-(2-ethoxy-2-oxo-ethylidene)-1-methyl-cyclopentyl]-3-methyl-hexa-2,5-dienyl] 3,5-dinitrobenzoate CAS Name: 3,5-dinitrobenzoic acid [(2E,5E)-6-[(1S,2Z,3S)-3-[(3,5-dinitrophenyl)-oxomethoxy]-2-(2-ethoxy-2-oxoethylidene)-1-methylcyclopentyl]-3-methylhexa-2,5-dienyl] ester IUPAC Name: [(2E,5E)-6-[(1S,2Z,3S)-3-(3,5-dinitrobenzoyl)oxy-2-(2-ethoxy-2-oxoethylidene)-1-methylcyclopentyl]-3-methylhexa-2,5-dienyl] 3,5-dinitrobenzoate Traditional Name: 3,5-dinitrobenzoic acid [(2E,5E)-6-[(1S,2Z,3S)-3-(3,5-dinitrobenzoyl)oxy-2-(2-ethoxy-2-keto-ethylidene)-1-methyl-cyclopentyl]-3-methyl-hexa-2,5-dienyl] ester Formula: C31H30N4O14 MolecularWeight: 682.5883

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C=C1C(CCC1(C)C=CCC(=CCOC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-])C)OC(=O)C3=CC(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CCOC(=O)/C=C/1\[C@H](CC[C@@]1(C)/C=C/C/C(=C/COC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-])/C)OC(=O)C3=CC(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C31H30N4O14/c1-4-47-28(36)18-26-27(49-30(38)21-14-24(34(43)44)17-25(15-21)35(45)46)7-10-31(26,3)9-5-6-19(2)8-11-48-29(37)20-12-22(32(39)40)16-23(13-20)33(41)42/h5,8-9,12-18,27H,4,6-7,10-11H2,1-3H3/b9-5+,19-8+,26-18+/t27-,31+/m0/s1