(3S,4R)-3-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxidanylidene-2-prop-2-enyl-3,4-dihydroisoquinoline-4-carboxylic acid

Systemtic Name: (3S,4R)-3-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxidanylidene-2-prop-2-enyl-3,4-dihydroisoquinoline-4-carboxylic acid Openeye Name: (3S,4R)-2-allyl-3-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid CAS Name: (3S,4R)-3-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-2-prop-2-enyl-3,4-dihydroisoquinoline-4-carboxylic acid IUPAC Name: (3S,4R)-3-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-oxo-2-prop-2-enyl-3,4-dihydroisoquinoline-4-carboxylic acid Traditional Name: (3S,4R)-2-allyl-3-(1,3-benzodioxol-5-yl)-1-keto-6,7-dimethoxy-3,4-dihydroisoquinoline-4-carboxylic acid Formula: C22H21NO7 MolecularWeight: 411.40464

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C2C(=C1)C(C(N(C2=O)CC=C)C3=CC4=C(C=C3)OCO4)C(=O)O)OC

Isomeric SMILES

COC1=C(C=C2C(=C1)[C@H]([C@H](N(C2=O)CC=C)C3=CC4=C(C=C3)OCO4)C(=O)O)OC

InChI

InChI=1S/C22H21NO7/c1-4-7-23-20(12-5-6-15-18(8-12)30-11-29-15)19(22(25)26)13-9-16(27-2)17(28-3)10-14(13)21(23)24/h4-6,8-10,19-20H,1,7,11H2,2-3H3,(H,25,26)/t19-,20-/m1/s1