ethanedioic acid; (3S)-3-[[(phenylmethyl)amino]methyl]-2,3-dihydro-1,4-benzodioxin-6-ol

Systemtic Name: ethanedioic acid; (3S)-3-[[(phenylmethyl)amino]methyl]-2,3-dihydro-1,4-benzodioxin-6-ol Openeye Name: (3S)-3-[(benzylamino)methyl]-2,3-dihydro-1,4-benzodioxin-6-ol; oxalic acid CAS Name: oxalic acid; (3S)-3-[[(phenylmethyl)amino]methyl]-2,3-dihydro-1,4-benzodioxin-6-ol IUPAC Name: (3S)-3-[(benzylamino)methyl]-2,3-dihydro-1,4-benzodioxin-6-ol; oxalic acid Traditional Name: (3S)-3-[(benzylamino)methyl]-2,3-dihydro-1,4-benzodioxin-6-ol; oxalic acid Formula: C18H19NO7 MolecularWeight: 361.34596

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1C(OC2=C(O1)C=CC(=C2)O)CNCC3=CC=CC=C3.C(=O)(C(=O)O)O

Isomeric SMILES

C1[C@@H](OC2=C(O1)C=CC(=C2)O)CNCC3=CC=CC=C3.C(=O)(C(=O)O)O

InChI

InChI=1S/C16H17NO3.C2H2O4/c18-13-6-7-15-16(8-13)20-14(11-19-15)10-17-9-12-4-2-1-3-5-12;3-1(4)2(5)6/h1-8,14,17-18H,9-11H2;(H,3,4)(H,5,6)/t14-;/m0./s1