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

Systemtic Name: sodium [(2S,3S,4R,5R,6R)-6-methoxy-2-methyl-4,5-disulfooxy-oxan-3-yl] 2-phenylethanoate Openeye Name: sodium [(2S,3S,4R,5R,6R)-6-methoxy-2-methyl-4,5-disulfooxy-tetrahydropyran-3-yl] 2-phenylacetate CAS Name: sodium 2-phenylacetic acid [(2S,3S,4R,5R,6R)-6-methoxy-2-methyl-4,5-disulfooxy-3-oxanyl] ester IUPAC Name: sodium [(2S,3S,4R,5R,6R)-6-methoxy-2-methyl-4,5-disulfooxyoxan-3-yl] 2-phenylacetate Traditional Name: sodium 2-phenylacetic acid [(2S,3S,4R,5R,6R)-6-methoxy-2-methyl-4,5-disulfoxy-tetrahydropyran-3-yl] ester Formula: C15H20NaO12S2+ MolecularWeight: 479.43187

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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)CC2=CC=CC=C2.[Na+]

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)CC2=CC=CC=C2.[Na+]

InChI

InChI=1S/C15H20O12S2.Na/c1-9-12(25-11(16)8-10-6-4-3-5-7-10)13(26-28(17,18)19)14(15(23-2)24-9)27-29(20,21)22;/h3-7,9,12-15H,8H2,1-2H3,(H,17,18,19)(H,20,21,22);/q;+1/t9-,12-,13+,14+,15+;/m0./s1