1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrrolidin-1-ium-1-yl-butan-1-one; (Z)-4-oxidanyl-4-oxidanylidene-but-2-enoate

Systemtic Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrrolidin-1-ium-1-yl-butan-1-one; (Z)-4-oxidanyl-4-oxidanylidene-but-2-enoate Openeye Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrrolidin-1-ium-1-yl-butan-1-one; (Z)-4-hydroxy-4-oxo-but-2-enoate CAS Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(1-pyrrolidin-1-iumyl)-1-butanone; (Z)-4-hydroxy-4-oxo-2-butenoate IUPAC Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrrolidin-1-ium-1-ylbutan-1-one; (Z)-4-hydroxy-4-oxobut-2-enoate Traditional Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrrolidin-1-ium-1-yl-butan-1-one; (Z)-4-hydroxy-4-keto-but-2-enoate Formula: C20H25NO7 MolecularWeight: 391.415

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Descriptors Computed from Structure

Canonical SMILES:

C1CC[NH+](C1)CCCC(=O)C2=CC3=C(C=C2)OCCO3.C(=CC(=O)[O-])C(=O)O

Isomeric SMILES

C1CC[NH+](C1)CCCC(=O)C2=CC3=C(C=C2)OCCO3.C(=C\C(=O)[O-])\C(=O)O

InChI

InChI=1S/C16H21NO3.C4H4O4/c18-14(4-3-9-17-7-1-2-8-17)13-5-6-15-16(12-13)20-11-10-19-15;5-3(6)1-2-4(7)8/h5-6,12H,1-4,7-11H2;1-2H,(H,5,6)(H,7,8)/b;2-1-