(E)-but-2-enedioic acid; 4-methyl-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine

Systemtic Name: (E)-but-2-enedioic acid; 4-methyl-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine Openeye Name: fumaric acid; 4-methyl-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine CAS Name: (E)-2-butenedioic acid; 4-methyl-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine IUPAC Name: (E)-but-2-enedioic acid; 4-methyl-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine Traditional Name: fumaric acid; 4-methyl-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine Formula: C17H21NO6 MolecularWeight: 335.35174

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Descriptors Computed from Structure

Canonical SMILES:

CN1CCOC2C1CCOC3=CC=CC=C23.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CN1CCOC2C1CCOC3=CC=CC=C23.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C13H17NO2.C4H4O4/c1-14-7-9-16-13-10-4-2-3-5-12(10)15-8-6-11(13)14;5-3(6)1-2-4(7)8/h2-5,11,13H,6-9H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+