3-methyl-3,5-bis(oxidanyl)-4-(4-oxidanylidenepentanoyloxy)-6-phenylsulfanyl-oxane-2-carboxylic acid

Systemtic Name: 3-methyl-3,5-bis(oxidanyl)-4-(4-oxidanylidenepentanoyloxy)-6-phenylsulfanyl-oxane-2-carboxylic acid Openeye Name: 3,5-dihydroxy-3-methyl-4-(4-oxopentanoyloxy)-6-phenylsulfanyl-tetrahydropyran-2-carboxylic acid CAS Name: 4-(1,4-dioxopentoxy)-3,5-dihydroxy-3-methyl-6-(phenylthio)-2-oxanecarboxylic acid IUPAC Name: 3,5-dihydroxy-3-methyl-4-(4-oxopentanoyloxy)-6-phenylsulfanyloxane-2-carboxylic acid Traditional Name: 3,5-dihydroxy-4-(4-ketopentanoyloxy)-3-methyl-6-(phenylthio)tetrahydropyran-2-carboxylic acid Formula: C18H22O8S MolecularWeight: 398.42748

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(=O)CCC(=O)OC1C(C(OC(C1(C)O)C(=O)O)SC2=CC=CC=C2)O

Isomeric SMILES

CC(=O)CCC(=O)OC1C(C(OC(C1(C)O)C(=O)O)SC2=CC=CC=C2)O

InChI

InChI=1S/C18H22O8S/c1-10(19)8-9-12(20)25-14-13(21)17(27-11-6-4-3-5-7-11)26-15(16(22)23)18(14,2)24/h3-7,13-15,17,21,24H,8-9H2,1-2H3,(H,22,23)