(E)-but-2-enedioic acid; 3-[(tert-butylamino)methyl]-6-methoxy-2,4-dihydro-1,5-benzodioxepin-3-ol

Systemtic Name: (E)-but-2-enedioic acid; 3-[(tert-butylamino)methyl]-6-methoxy-2,4-dihydro-1,5-benzodioxepin-3-ol Openeye Name: 3-[(tert-butylamino)methyl]-6-methoxy-2,4-dihydro-1,5-benzodioxepin-3-ol; fumaric acid CAS Name: (E)-2-butenedioic acid; 3-[(tert-butylamino)methyl]-6-methoxy-2,4-dihydro-1,5-benzodioxepin-3-ol IUPAC Name: (E)-but-2-enedioic acid; 3-[(tert-butylamino)methyl]-6-methoxy-2,4-dihydro-1,5-benzodioxepin-3-ol Traditional Name: 3-[(tert-butylamino)methyl]-6-methoxy-2,4-dihydro-1,5-benzodioxepin-3-ol; fumaric acid Formula: C19H27NO8 MolecularWeight: 397.41958

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)NCC1(COC2=C(C(=CC=C2)OC)OC1)O.C(=CC(=O)O)C(=O)O

Isomeric SMILES

CC(C)(C)NCC1(COC2=C(C(=CC=C2)OC)OC1)O.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C15H23NO4.C4H4O4/c1-14(2,3)16-8-15(17)9-19-12-7-5-6-11(18-4)13(12)20-10-15;5-3(6)1-2-4(7)8/h5-7,16-17H,8-10H2,1-4H3;1-2H,(H,5,6)(H,7,8)/b;2-1+