[(2R,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-(acetylsulfanyl)oxan-2-yl]methyl acetate

• ChemBase ID: 178060
• Molecular Formular: C16H22O10S
• Molecular Mass: 406.40488
• Monoisotopic Mass: 406.0933679
• SMILES: [C@H]1([C@@H]([C@@H]([C@H](O[C@H]1COC(=O)C)SC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@@H]1O[C@H](SC(=O)C)[C@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C16H22O10S/c1-7(17)22-6-12-13(23-8(2)18)14(24-9(3)19)15(25-10(4)20)16(26-12)27-11(5)21/h12-16H,6H2,1-5H3/t12-,13+,14+,15-,16-/m1/s1
• InChIKey: CFAJEDWNNGFOQV-LYYZXLFJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-(acetylsulfanyl)oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-(acetylsulfanyl)oxan-2-yl]methyl acetate
• Synonyms: AM-EEDTA; Tetraacetoxymethyl Bis(2-aminoethyl) Ether N,N,N',N'-Tetraacetic Acid

Database IDs

• CAS Number: 887407-56-9
• PubChem SID: 164233970
• PubChem CID: 14332925

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.36032152
• LogD (pH = 7.4): -0.36032152
• Log P: -0.36032152
• Molar Refractivity: 88.2176 cm^3
• Polarizability: 36.74965 Å^3
• Polar Surface Area: 131.5 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - T200000

A calcium selective chelating agent.