[(4R)-4-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-(5-bromanyl-2-oxidanyl-phenyl)butyl] 2-sulfanylethanoate

Systemtic Name: [(4R)-4-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-(5-bromanyl-2-oxidanyl-phenyl)butyl] 2-sulfanylethanoate Openeye Name: [(4R)-4-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-(5-bromo-2-hydroxy-phenyl)butyl] 2-sulfanylacetate CAS Name: 2-mercaptoacetic acid [(4R)-4-[(1,3-benzodioxol-5-ylamino)-oxomethoxy]-4-(5-bromo-2-hydroxyphenyl)butyl] ester IUPAC Name: [(4R)-4-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-(5-bromo-2-hydroxyphenyl)butyl] 2-sulfanylacetate Traditional Name: 2-mercaptoacetic acid [(4R)-4-(1,3-benzodioxol-5-ylcarbamoyloxy)-4-(5-bromo-2-hydroxy-phenyl)butyl] ester Formula: C20H20BrNO7S MolecularWeight: 498.3443

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Descriptors Computed from Structure

Canonical SMILES:

C1OC2=C(O1)C=C(C=C2)NC(=O)OC(CCCOC(=O)CS)C3=C(C=CC(=C3)Br)O

Isomeric SMILES

C1OC2=C(O1)C=C(C=C2)NC(=O)O[C@H](CCCOC(=O)CS)C3=C(C=CC(=C3)Br)O

InChI

InChI=1S/C20H20BrNO7S/c21-12-3-5-15(23)14(8-12)16(2-1-7-26-19(24)10-30)29-20(25)22-13-4-6-17-18(9-13)28-11-27-17/h3-6,8-9,16,23,30H,1-2,7,10-11H2,(H,22,25)/t16-/m1/s1