[(3R,4S,5R,6R)-6-methoxy-4-(phenylcarbonyloxy)-5-sulfooxy-oxan-3-yl] benzoate

Systemtic Name: [(3R,4S,5R,6R)-6-methoxy-4-(phenylcarbonyloxy)-5-sulfooxy-oxan-3-yl] benzoate Openeye Name: [(3R,4S,5R,6R)-4-benzoyloxy-6-methoxy-5-sulfooxy-tetrahydropyran-3-yl] benzoate CAS Name: benzoic acid [(3R,4S,5R,6R)-4-benzoyloxy-6-methoxy-5-sulfooxy-3-oxanyl] ester IUPAC Name: [(3R,4S,5R,6R)-4-benzoyloxy-6-methoxy-5-sulfooxyoxan-3-yl] benzoate Traditional Name: benzoic acid [(3R,4S,5R,6R)-4-benzoyloxy-6-methoxy-5-sulfoxy-tetrahydropyran-3-yl] ester Formula: C20H20O10S MolecularWeight: 452.4318

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Descriptors Computed from Structure

Canonical SMILES:

COC1C(C(C(CO1)OC(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3)OS(=O)(=O)O

Isomeric SMILES

CO[C@H]1[C@@H]([C@H]([C@@H](CO1)OC(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3)OS(=O)(=O)O

InChI

InChI=1S/C20H20O10S/c1-26-20-17(30-31(23,24)25)16(29-19(22)14-10-6-3-7-11-14)15(12-27-20)28-18(21)13-8-4-2-5-9-13/h2-11,15-17,20H,12H2,1H3,(H,23,24,25)/t15-,16+,17-,20-/m1/s1