[6-(hydroxymethyl)-3,4-bis(oxidanyl)-5-sulfooxy-oxan-2-yl] nonanoate

Systemtic Name: [6-(hydroxymethyl)-3,4-bis(oxidanyl)-5-sulfooxy-oxan-2-yl] nonanoate Openeye Name: [3,4-dihydroxy-6-(hydroxymethyl)-5-sulfooxy-tetrahydropyran-2-yl] nonanoate CAS Name: nonanoic acid [3,4-dihydroxy-6-(hydroxymethyl)-5-sulfooxy-2-oxanyl] ester IUPAC Name: [3,4-dihydroxy-6-(hydroxymethyl)-5-sulfooxyoxan-2-yl] nonanoate Traditional Name: pelargonic acid (3,4-dihydroxy-6-methylol-5-sulfoxy-tetrahydropyran-2-yl) ester Formula: C15H28O10S MolecularWeight: 400.44182

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC(=O)OC1C(C(C(C(O1)CO)OS(=O)(=O)O)O)O

Isomeric SMILES

CCCCCCCCC(=O)OC1C(C(C(C(O1)CO)OS(=O)(=O)O)O)O

InChI

InChI=1S/C15H28O10S/c1-2-3-4-5-6-7-8-11(17)24-15-13(19)12(18)14(10(9-16)23-15)25-26(20,21)22/h10,12-16,18-19H,2-9H2,1H3,(H,20,21,22)