hexanedioic acid; 1-(3-methoxy-4-oxidanyl-phenyl)-1,2,3,4-tetrahydroisoquinoline-4,6-diol; hydrate

Systemtic Name: hexanedioic acid; 1-(3-methoxy-4-oxidanyl-phenyl)-1,2,3,4-tetrahydroisoquinoline-4,6-diol; hydrate Openeye Name: adipic acid; 1-(4-hydroxy-3-methoxy-phenyl)-1,2,3,4-tetrahydroisoquinoline-4,6-diol; hydrate CAS Name: hexanedioic acid; 1-(4-hydroxy-3-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-4,6-diol; hydrate IUPAC Name: hexanedioic acid; 1-(4-hydroxy-3-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-4,6-diol; hydrate Traditional Name: adipic acid; 1-(4-hydroxy-3-methoxy-phenyl)-1,2,3,4-tetrahydroisoquinoline-4,6-diol; hydrate Formula: C22H29NO9 MolecularWeight: 451.46696

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=CC(=C1)C2C3=C(C=C(C=C3)O)C(CN2)O)O.C(CCC(=O)O)CC(=O)O.O

Isomeric SMILES

COC1=C(C=CC(=C1)C2C3=C(C=C(C=C3)O)C(CN2)O)O.C(CCC(=O)O)CC(=O)O.O

InChI

InChI=1S/C16H17NO4.C6H10O4.H2O/c1-21-15-6-9(2-5-13(15)19)16-11-4-3-10(18)7-12(11)14(20)8-17-16;7-5(8)3-1-2-4-6(9)10;/h2-7,14,16-20H,8H2,1H3;1-4H2,(H,7,8)(H,9,10);1H2