2-diethylaminoethyl (2R,3S)-2-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate; 2-oxidanylpropane-1,2,3-tricarboxylic acid

Systemtic Name: 2-diethylaminoethyl (2R,3S)-2-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate; 2-oxidanylpropane-1,2,3-tricarboxylic acid Openeye Name: citric acid; 2-diethylaminoethyl (2R,3S)-2-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate CAS Name: 2-hydroxypropane-1,2,3-tricarboxylic acid; (2R,3S)-2-phenyl-2,3-dihydro-1,4-benzodioxin-3-carboxylic acid 2-diethylaminoethyl ester IUPAC Name: 2-diethylaminoethyl (2R,3S)-2-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate; 2-hydroxypropane-1,2,3-tricarboxylic acid Traditional Name: citric acid; (2R,3S)-2-phenyl-2,3-dihydro-1,4-benzodioxin-3-carboxylic acid 2-diethylaminoethyl ester Formula: C27H33NO11 MolecularWeight: 547.55102

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)CCOC(=O)C1C(OC2=CC=CC=C2O1)C3=CC=CC=C3.C(C(=O)O)C(CC(=O)O)(C(=O)O)O

Isomeric SMILES

CCN(CC)CCOC(=O)[C@@H]1[C@H](OC2=CC=CC=C2O1)C3=CC=CC=C3.C(C(=O)O)C(CC(=O)O)(C(=O)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;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-13,19-20H,3-4,14-15H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t19-,20+;/m1./s1