[2-(2,5-dimethyl-1-prop-2-enyl-pyrrol-3-yl)-2-oxidanylidene-ethyl] 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoate

Systemtic Name: [2-(2,5-dimethyl-1-prop-2-enyl-pyrrol-3-yl)-2-oxidanylidene-ethyl] 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoate Openeye Name: [2-(1-allyl-2,5-dimethyl-pyrrol-3-yl)-2-oxo-ethyl] 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoate CAS Name: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoic acid [2-(2,5-dimethyl-1-prop-2-enyl-3-pyrrolyl)-2-oxoethyl] ester IUPAC Name: [2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propanoate Traditional Name: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)propionic acid [2-(1-allyl-2,5-dimethyl-pyrrol-3-yl)-2-keto-ethyl] ester Formula: C22H25NO7S MolecularWeight: 447.5014

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(N1CC=C)C)C(=O)COC(=O)CCS(=O)(=O)C2=CC3=C(C=C2)OCCO3

Isomeric SMILES

CC1=CC(=C(N1CC=C)C)C(=O)COC(=O)CCS(=O)(=O)C2=CC3=C(C=C2)OCCO3

InChI

InChI=1S/C22H25NO7S/c1-4-8-23-15(2)12-18(16(23)3)19(24)14-30-22(25)7-11-31(26,27)17-5-6-20-21(13-17)29-10-9-28-20/h4-6,12-13H,1,7-11,14H2,2-3H3