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

Systemtic Name: sodium [(2R,3R,4S,5S,6S)-6-methoxy-4-prop-2-enoxy-3,5-disulfooxy-oxan-2-yl]methyl benzoate Openeye Name: sodium [(2R,3R,4S,5S,6S)-4-allyloxy-6-methoxy-3,5-disulfooxy-tetrahydropyran-2-yl]methyl benzoate CAS Name: sodium benzoic acid [(2R,3R,4S,5S,6S)-6-methoxy-4-prop-2-enoxy-3,5-disulfooxy-2-oxanyl]methyl ester IUPAC Name: sodium [(2R,3R,4S,5S,6S)-6-methoxy-4-prop-2-enoxy-3,5-disulfooxyoxan-2-yl]methyl benzoate Traditional Name: sodium benzoic acid [(2R,3R,4S,5S,6S)-4-allyloxy-6-methoxy-3,5-disulfoxy-tetrahydropyran-2-yl]methyl ester Formula: C17H22NaO13S2+ MolecularWeight: 521.46855

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1C(C(C(C(O1)COC(=O)C2=CC=CC=C2)OS(=O)(=O)O)OCC=C)OS(=O)(=O)O.[Na+]

Isomeric SMILES

CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)COC(=O)C2=CC=CC=C2)OS(=O)(=O)O)OCC=C)OS(=O)(=O)O.[Na+]

InChI

InChI=1S/C17H22O13S2.Na/c1-3-9-26-14-13(29-31(19,20)21)12(10-27-16(18)11-7-5-4-6-8-11)28-17(25-2)15(14)30-32(22,23)24;/h3-8,12-15,17H,1,9-10H2,2H3,(H,19,20,21)(H,22,23,24);/q;+1/t12-,13-,14+,15+,17+;/m1./s1