3-[(1R,3S,3aR,6aS)-3-ethoxycarbonyl-1-(3-nitrophenyl)-4,6-bis(oxidanylidene)-3-(phenylmethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-5-yl]benzoic acid; 2,2,2-tris(fluoranyl)ethanoate

Systemtic Name: 3-[(1R,3S,3aR,6aS)-3-ethoxycarbonyl-1-(3-nitrophenyl)-4,6-bis(oxidanylidene)-3-(phenylmethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-5-yl]benzoic acid; 2,2,2-tris(fluoranyl)ethanoate Openeye Name: 3-[(1R,3S,3aR,6aS)-3-benzyl-3-ethoxycarbonyl-1-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-5-yl]benzoic acid; 2,2,2-trifluoroacetate CAS Name: 3-[(1R,3S,3aR,6aS)-3-ethoxycarbonyl-1-(3-nitrophenyl)-4,6-dioxo-3-(phenylmethyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-5-yl]benzoic acid; 2,2,2-trifluoroacetate IUPAC Name: 3-[(1R,3S,3aR,6aS)-3-benzyl-3-ethoxycarbonyl-1-(3-nitrophenyl)-4,6-dioxo-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-5-yl]benzoic acid; 2,2,2-trifluoroacetate Traditional Name: 3-[(1R,3S,3aR,6aS)-3-benzyl-3-carbethoxy-4,6-diketo-1-(3-nitrophenyl)-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-ium-5-yl]benzoic acid; 2,2,2-trifluoroacetate Formula: C31H26F3N3O10 MolecularWeight: 657.54745

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1(C2C(C([NH2+]1)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)N(C2=O)C4=CC=CC(=C4)C(=O)O)CC5=CC=CC=C5.C(=O)(C(F)(F)F)[O-]

Isomeric SMILES

CCOC(=O)[C@@]1([C@H]2[C@@H]([C@@H]([NH2+]1)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)N(C2=O)C4=CC=CC(=C4)C(=O)O)CC5=CC=CC=C5.C(=O)(C(F)(F)F)[O-]

InChI

InChI=1S/C29H25N3O8.C2HF3O2/c1-2-40-28(37)29(16-17-8-4-3-5-9-17)23-22(24(30-29)18-10-6-13-21(14-18)32(38)39)25(33)31(26(23)34)20-12-7-11-19(15-20)27(35)36;3-2(4,5)1(6)7/h3-15,22-24,30H,2,16H2,1H3,(H,35,36);(H,6,7)/t22-,23-,24-,29-;/m0./s1