[(2R,3R,4R)-2,4-dimethyl-3-oxidanyl-5-phenylmethoxy-pentyl] 4-methylbenzenesulfonate

Systemtic Name: [(2R,3R,4R)-2,4-dimethyl-3-oxidanyl-5-phenylmethoxy-pentyl] 4-methylbenzenesulfonate Openeye Name: [(2R,3R,4R)-5-benzyloxy-3-hydroxy-2,4-dimethyl-pentyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [(2R,3R,4R)-3-hydroxy-2,4-dimethyl-5-phenylmethoxypentyl] ester IUPAC Name: [(2R,3R,4R)-3-hydroxy-2,4-dimethyl-5-phenylmethoxypentyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [(2R,3R,4R)-5-benzoxy-3-hydroxy-2,4-dimethyl-pentyl] ester Formula: C21H28O5S MolecularWeight: 392.50902

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OCC(C)C(C(C)COCC2=CC=CC=C2)O

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC[C@@H](C)[C@@H]([C@H](C)COCC2=CC=CC=C2)O

InChI

InChI=1S/C21H28O5S/c1-16-9-11-20(12-10-16)27(23,24)26-14-18(3)21(22)17(2)13-25-15-19-7-5-4-6-8-19/h4-12,17-18,21-22H,13-15H2,1-3H3/t17-,18-,21-/m1/s1