[2-methoxy-3-(phenylcarbonyloxy)-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl] benzoate

Systemtic Name: [2-methoxy-3-(phenylcarbonyloxy)-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl] benzoate Openeye Name: [3-benzoyloxy-2-methoxy-5-sulfooxy-6-(sulfooxymethyl)tetrahydropyran-4-yl] benzoate CAS Name: benzoic acid [3-benzoyloxy-2-methoxy-5-sulfooxy-6-(sulfooxymethyl)-4-oxanyl] ester IUPAC Name: [3-benzoyloxy-2-methoxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl] benzoate Traditional Name: benzoic acid [3-benzoyloxy-2-methoxy-5-sulfoxy-6-(sulfoxymethyl)tetrahydropyran-4-yl] ester Formula: C21H22O14S2 MolecularWeight: 562.52098

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Descriptors Computed from Structure

Canonical SMILES:

COC1C(C(C(C(O1)COS(=O)(=O)O)OS(=O)(=O)O)OC(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3

Isomeric SMILES

COC1C(C(C(C(O1)COS(=O)(=O)O)OS(=O)(=O)O)OC(=O)C2=CC=CC=C2)OC(=O)C3=CC=CC=C3

InChI

InChI=1S/C21H22O14S2/c1-30-21-18(34-20(23)14-10-6-3-7-11-14)17(33-19(22)13-8-4-2-5-9-13)16(35-37(27,28)29)15(32-21)12-31-36(24,25)26/h2-11,15-18,21H,12H2,1H3,(H,24,25,26)(H,27,28,29)