[(E,7R,8R)-2-methyl-8-phenylmethoxy-octadec-4-en-7-yl] 4-methylbenzenesulfonate

Systemtic Name: [(E,7R,8R)-2-methyl-8-phenylmethoxy-octadec-4-en-7-yl] 4-methylbenzenesulfonate Openeye Name: [(1R,2R)-2-benzyloxy-1-[(E)-5-methylhex-2-enyl]dodecyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [(E,7R,8R)-2-methyl-8-phenylmethoxyoctadec-4-en-7-yl] ester IUPAC Name: [(E,7R,8R)-2-methyl-8-phenylmethoxyoctadec-4-en-7-yl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [(E,1R)-1-[(1R)-1-benzoxyundecyl]-6-methyl-hept-3-enyl] ester Formula: C33H50O4S MolecularWeight: 542.8127

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCC(C(CC=CCC(C)C)OS(=O)(=O)C1=CC=C(C=C1)C)OCC2=CC=CC=C2

Isomeric SMILES

CCCCCCCCCC[C@H]([C@@H](C/C=C/CC(C)C)OS(=O)(=O)C1=CC=C(C=C1)C)OCC2=CC=CC=C2

InChI

InChI=1S/C33H50O4S/c1-5-6-7-8-9-10-11-15-21-32(36-27-30-19-13-12-14-20-30)33(22-17-16-18-28(2)3)37-38(34,35)31-25-23-29(4)24-26-31/h12-14,16-17,19-20,23-26,28,32-33H,5-11,15,18,21-22,27H2,1-4H3/b17-16+/t32-,33-/m1/s1