3-carboxy-3-(hydroxymethyl)-4-oxidanyl-4-oxidanylidene-butanoate; diethyl-[2-[[(2S,3R)-2-phenyl-2,3-dihydro-1,4-benzodioxin-3-yl]carbonyloxy]ethyl]azanium

Systemtic Name: 3-carboxy-3-(hydroxymethyl)-4-oxidanyl-4-oxidanylidene-butanoate; diethyl-[2-[[(2S,3R)-2-phenyl-2,3-dihydro-1,4-benzodioxin-3-yl]carbonyloxy]ethyl]azanium Openeye Name: 3-carboxy-4-hydroxy-3-(hydroxymethyl)-4-oxo-butanoate; diethyl-[2-[(2S,3R)-2-phenyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxyethyl]ammonium CAS Name: 3-carboxy-4-hydroxy-3-(hydroxymethyl)-4-oxobutanoate; diethyl-[2-[oxo-[(2S,3R)-2-phenyl-2,3-dihydro-1,4-benzodioxin-3-yl]methoxy]ethyl]ammonium IUPAC Name: 3-carboxy-4-hydroxy-3-(hydroxymethyl)-4-oxobutanoate; diethyl-[2-[(2S,3R)-2-phenyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxyethyl]azanium Traditional Name: 3-carboxy-4-hydroxy-4-keto-3-methylol-butyrate; diethyl-[2-[(2S,3R)-2-phenyl-2,3-dihydro-1,4-benzodioxin-3-carbonyl]oxyethyl]ammonium Formula: C27H33NO11 MolecularWeight: 547.55102

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Descriptors Computed from Structure

Canonical SMILES:

CC[NH+](CC)CCOC(=O)C1C(OC2=CC=CC=C2O1)C3=CC=CC=C3.C(C(=O)[O-])C(CO)(C(=O)O)C(=O)O

Isomeric SMILES

CC[NH+](CC)CCOC(=O)[C@H]1[C@@H](OC2=CC=CC=C2O1)C3=CC=CC=C3.C(C(=O)[O-])C(CO)(C(=O)O)C(=O)O

InChI

InChI=1S/C21H25NO4.C6H8O7/c1-3-22(4-2)14-15-24-21(23)20-19(16-10-6-5-7-11-16)25-17-12-8-9-13-18(17)26-20;7-2-6(4(10)11,5(12)13)1-3(8)9/h5-13,19-20H,3-4,14-15H2,1-2H3;7H,1-2H2,(H,8,9)(H,10,11)(H,12,13)/t19-,20+;/m0./s1