[(2S,3S,4R,5R,6R)-6-methoxy-2-methyl-4,5-disulfooxy-oxan-3-yl] 3-phenylpropanoate

Systemtic Name: [(2S,3S,4R,5R,6R)-6-methoxy-2-methyl-4,5-disulfooxy-oxan-3-yl] 3-phenylpropanoate Openeye Name: [(2S,3S,4R,5R,6R)-6-methoxy-2-methyl-4,5-disulfooxy-tetrahydropyran-3-yl] 3-phenylpropanoate CAS Name: 3-phenylpropanoic acid [(2S,3S,4R,5R,6R)-6-methoxy-2-methyl-4,5-disulfooxy-3-oxanyl] ester IUPAC Name: [(2S,3S,4R,5R,6R)-6-methoxy-2-methyl-4,5-disulfooxyoxan-3-yl] 3-phenylpropanoate Traditional Name: 3-phenylpropionic acid [(2S,3S,4R,5R,6R)-6-methoxy-2-methyl-4,5-disulfoxy-tetrahydropyran-3-yl] ester Formula: C16H22O12S2 MolecularWeight: 470.46868

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(C(C(C(O1)OC)OS(=O)(=O)O)OS(=O)(=O)O)OC(=O)CCC2=CC=CC=C2

Isomeric SMILES

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC)OS(=O)(=O)O)OS(=O)(=O)O)OC(=O)CCC2=CC=CC=C2

InChI

InChI=1S/C16H22O12S2/c1-10-13(26-12(17)9-8-11-6-4-3-5-7-11)14(27-29(18,19)20)15(16(24-2)25-10)28-30(21,22)23/h3-7,10,13-16H,8-9H2,1-2H3,(H,18,19,20)(H,21,22,23)/t10-,13-,14+,15+,16+/m0/s1