[(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-methoxy-3-oxidanyl-5-sulfooxy-oxan-4-yl] 4-methylbenzoate

Systemtic Name: [(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-methoxy-3-oxidanyl-5-sulfooxy-oxan-4-yl] 4-methylbenzoate Openeye Name: [(2R,3S,4S,5S,6R)-3-hydroxy-2-(hydroxymethyl)-6-methoxy-5-sulfooxy-tetrahydropyran-4-yl] 4-methylbenzoate CAS Name: 4-methylbenzoic acid [(2R,3S,4S,5S,6R)-3-hydroxy-2-(hydroxymethyl)-6-methoxy-5-sulfooxy-4-oxanyl] ester IUPAC Name: [(2R,3S,4S,5S,6R)-3-hydroxy-2-(hydroxymethyl)-6-methoxy-5-sulfooxyoxan-4-yl] 4-methylbenzoate Traditional Name: 4-methylbenzoic acid [(2R,3S,4S,5S,6R)-5-hydroxy-2-methoxy-6-methylol-3-sulfoxy-tetrahydropyran-4-yl] ester Formula: C15H20O10S MolecularWeight: 392.3783

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C(=O)OC2C(C(OC(C2OS(=O)(=O)O)OC)CO)O

Isomeric SMILES

CC1=CC=C(C=C1)C(=O)O[C@H]2[C@H]([C@H](O[C@H]([C@H]2OS(=O)(=O)O)OC)CO)O

InChI

InChI=1S/C15H20O10S/c1-8-3-5-9(6-4-8)14(18)24-12-11(17)10(7-16)23-15(22-2)13(12)25-26(19,20)21/h3-6,10-13,15-17H,7H2,1-2H3,(H,19,20,21)/t10-,11+,12+,13+,15-/m1/s1