bis(2-methylsulfonylethyl) 2-[(6-bromanyl-1,3-benzodioxol-5-yl)methyl]-1-methyl-9-oxidanyl-1H-2-benzazocine-4,5-dicarboxylate

Systemtic Name: bis(2-methylsulfonylethyl) 2-[(6-bromanyl-1,3-benzodioxol-5-yl)methyl]-1-methyl-9-oxidanyl-1H-2-benzazocine-4,5-dicarboxylate Openeye Name: bis(2-methylsulfonylethyl) 2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-9-hydroxy-1-methyl-1H-2-benzazocine-4,5-dicarboxylate CAS Name: 2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-9-hydroxy-1-methyl-1H-2-benzazocine-4,5-dicarboxylic acid bis(2-methylsulfonylethyl) ester IUPAC Name: bis(2-methylsulfonylethyl) 2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-9-hydroxy-1-methyl-1H-2-benzazocine-4,5-dicarboxylate Traditional Name: 2-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-9-hydroxy-1-methyl-1H-2-benzazocine-4,5-dicarboxylic acid bis(2-mesylethyl) ester Formula: C28H30BrNO11S2 MolecularWeight: 700.5719

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Descriptors Computed from Structure

Canonical SMILES:

CC1C2=C(C=CC(=C2)O)C=C(C(=CN1CC3=CC4=C(C=C3Br)OCO4)C(=O)OCCS(=O)(=O)C)C(=O)OCCS(=O)(=O)C

Isomeric SMILES

CC1C2=C(C=CC(=C2)O)C=C(C(=CN1CC3=CC4=C(C=C3Br)OCO4)C(=O)OCCS(=O)(=O)C)C(=O)OCCS(=O)(=O)C

InChI

InChI=1S/C28H30BrNO11S2/c1-17-21-12-20(31)5-4-18(21)10-22(27(32)38-6-8-42(2,34)35)23(28(33)39-7-9-43(3,36)37)15-30(17)14-19-11-25-26(13-24(19)29)41-16-40-25/h4-5,10-13,15,17,31H,6-9,14,16H2,1-3H3