(2S,3R,4S,5S)-4,5-bis(acetyloxy)-2-sulfanyloxan-3-yl acetate

• ChemBase ID: 204685
• Molecular Formular: C11H16O7S
• Molecular Mass: 292.30554
• Monoisotopic Mass: 292.06167385
• SMILES: [C@H]1([C@H]([C@@H](OC(=O)C)CO[C@H]1S)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)O[C@H]1CO[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)S
• InChI: InChI=1S/C11H16O7S/c1-5(12)16-8-4-15-11(19)10(18-7(3)14)9(8)17-6(2)13/h8-11,19H,4H2,1-3H3/t8-,9-,10+,11-/m0/s1
• InChIKey: XACUQSZBPMZEPE-MMWGEVLESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4S,5S)-4,5-bis(acetyloxy)-2-sulfanyloxan-3-yl acetate
• IUPAC Traditional name: (2S,3R,4S,5S)-4,5-bis(acetyloxy)-2-sulfanyloxan-3-yl acetate

Database IDs

• PubChem SID: 164260595
• PubChem CID: 11870556

CALCULATED PROPERTIES

• Acid pKa: 8.639299
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.012011881
• LogD (pH = 7.4): -0.034258917
• Log P: -0.011719541
• Molar Refractivity: 63.6358 cm^3
• Polarizability: 26.552572 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers (1:1)
• Classification: Derivatives & analogs of Natural Compounds