[3,4-bis(oxidanyl)-5-sulfooxy-6-(sulfooxymethyl)oxan-2-yl] 3-(3,4-dioctoxyphenyl)propanoate

Systemtic Name: [3,4-bis(oxidanyl)-5-sulfooxy-6-(sulfooxymethyl)oxan-2-yl] 3-(3,4-dioctoxyphenyl)propanoate Openeye Name: [3,4-dihydroxy-5-sulfooxy-6-(sulfooxymethyl)tetrahydropyran-2-yl] 3-(3,4-dioctoxyphenyl)propanoate CAS Name: 3-(3,4-dioctoxyphenyl)propanoic acid [3,4-dihydroxy-5-sulfooxy-6-(sulfooxymethyl)-2-oxanyl] ester IUPAC Name: [3,4-dihydroxy-5-sulfooxy-6-(sulfooxymethyl)oxan-2-yl] 3-(3,4-dioctoxyphenyl)propanoate Traditional Name: 3-(3,4-dioctoxyphenyl)propionic acid [3,4-dihydroxy-5-sulfoxy-6-(sulfoxymethyl)tetrahydropyran-2-yl] ester Formula: C31H52O15S2 MolecularWeight: 728.86558

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCOC1=C(C=C(C=C1)CCC(=O)OC2C(C(C(C(O2)COS(=O)(=O)O)OS(=O)(=O)O)O)O)OCCCCCCCC

Isomeric SMILES

CCCCCCCCOC1=C(C=C(C=C1)CCC(=O)OC2C(C(C(C(O2)COS(=O)(=O)O)OS(=O)(=O)O)O)O)OCCCCCCCC

InChI

InChI=1S/C31H52O15S2/c1-3-5-7-9-11-13-19-41-24-17-15-23(21-25(24)42-20-14-12-10-8-6-4-2)16-18-27(32)45-31-29(34)28(33)30(46-48(38,39)40)26(44-31)22-43-47(35,36)37/h15,17,21,26,28-31,33-34H,3-14,16,18-20,22H2,1-2H3,(H,35,36,37)(H,38,39,40)