[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-{[2-(ethanesulfonyl)ethyl]sulfanyl}oxan-2-yl]methyl acetate

• ChemBase ID: 187386
• Molecular Formular: C18H28O11S2
• Molecular Mass: 484.53832
• Monoisotopic Mass: 484.10730372
• SMILES: [C@H]1([C@H]([C@H](O[C@@H]([C@H]1OC(=O)C)COC(=O)C)SCCS(=O)(=O)CC)OC(=O)C)OC(=O)C
• Canonical SMILES: CCS(=O)(=O)CCS[C@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C18H28O11S2/c1-6-31(23,24)8-7-30-18-17(28-13(5)22)16(27-12(4)21)15(26-11(3)20)14(29-18)9-25-10(2)19/h14-18H,6-9H2,1-5H3/t14-,15-,16+,17-,18-/m1/s1
• InChIKey: AGYBQBUPPJQKDM-UYTYNIKBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-{[2-(ethanesulfonyl)ethyl]sulfanyl}oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-{[2-(ethanesulfonyl)ethyl]sulfanyl}oxan-2-yl]methyl acetate

Database IDs

• PubChem SID: 164243296
• PubChem CID: 16396813

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.8849156
• LogD (pH = 7.4): -0.8849156
• Log P: -0.8849156
• Molar Refractivity: 106.337 cm^3
• Polarizability: 44.512764 Å^3
• Polar Surface Area: 148.57 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds