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

Systemtic Name: sodium [(2S,3S,4R,5R,6R)-6-methoxy-2-methyl-4,5-disulfooxy-oxan-3-yl] 4-methoxybenzoate Openeye Name: sodium [(2S,3S,4R,5R,6R)-6-methoxy-2-methyl-4,5-disulfooxy-tetrahydropyran-3-yl] 4-methoxybenzoate CAS Name: sodium 4-methoxybenzoic 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] 4-methoxybenzoate Traditional Name: sodium 4-methoxybenzoic acid [(2S,3S,4R,5R,6R)-6-methoxy-2-methyl-4,5-disulfoxy-tetrahydropyran-3-yl] ester Formula: C15H20NaO13S2+ MolecularWeight: 495.43127

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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)C2=CC=C(C=C2)OC.[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)C2=CC=C(C=C2)OC.[Na+]

InChI

InChI=1S/C15H20O13S2.Na/c1-8-11(26-14(16)9-4-6-10(23-2)7-5-9)12(27-29(17,18)19)13(15(24-3)25-8)28-30(20,21)22;/h4-8,11-13,15H,1-3H3,(H,17,18,19)(H,20,21,22);/q;+1/t8-,11-,12+,13+,15+;/m0./s1