(2R)-1-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-7-oxidanyl-4-oxidanylidene-chromen-8-yl]methyl]pyrrolidin-1-ium-2-carboxylate

Systemtic Name: (2R)-1-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-7-oxidanyl-4-oxidanylidene-chromen-8-yl]methyl]pyrrolidin-1-ium-2-carboxylate Openeye Name: (2R)-1-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-7-hydroxy-2-methyl-4-oxo-chromen-8-yl]methyl]pyrrolidin-1-ium-2-carboxylate CAS Name: (2R)-1-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-7-hydroxy-2-methyl-4-oxo-1-benzopyran-8-yl]methyl]-2-pyrrolidin-1-iumcarboxylate IUPAC Name: (2R)-1-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-7-hydroxy-2-methyl-4-oxochromen-8-yl]methyl]pyrrolidin-1-ium-2-carboxylate Traditional Name: (2R)-1-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-7-hydroxy-4-keto-2-methyl-chromen-8-yl]methyl]pyrrolidin-1-ium-2-carboxylate Formula: C25H25NO7 MolecularWeight: 451.4685

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=O)C2=C(O1)C(=C(C=C2)O)C[NH+]3CCCC3C(=O)[O-])C4=CC5=C(C=C4)OCCCO5

Isomeric SMILES

CC1=C(C(=O)C2=C(O1)C(=C(C=C2)O)C[NH+]3CCC[C@@H]3C(=O)[O-])C4=CC5=C(C=C4)OCCCO5

InChI

InChI=1S/C25H25NO7/c1-14-22(15-5-8-20-21(12-15)32-11-3-10-31-20)23(28)16-6-7-19(27)17(24(16)33-14)13-26-9-2-4-18(26)25(29)30/h5-8,12,18,27H,2-4,9-11,13H2,1H3,(H,29,30)/t18-/m1/s1