(2R,3R,4R)-1,3,4-trihydroxyoctadecan-2-yl methanesulfonate

• ChemBase ID: 175762
• Molecular Formular: C19H40O6S
• Molecular Mass: 396.5823
• Monoisotopic Mass: 396.25456
• SMILES: C([C@H]([C@@H]([C@H](O)CCCCCCCCCCCCCC)O)OS(=O)(=O)C)O
• Canonical SMILES: CCCCCCCCCCCCCC[C@H]([C@H]([C@H](OS(=O)(=O)C)CO)O)O
• InChI: InChI=1S/C19H40O6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(21)19(22)18(16-20)25-26(2,23)24/h17-22H,3-16H2,1-2H3/t17-,18-,19-/m1/s1
• InChIKey: WGUHNEUPBLNWLP-GUDVDZBRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4R)-1,3,4-trihydroxyoctadecan-2-yl methanesulfonate
• IUPAC Traditional name: (2R,3R,4R)-1,3,4-trihydroxyoctadecan-2-yl methanesulfonate
• Synonyms: (2R,3R,4R)-2-O-Methanesulfonyl-1,2,3,4-octadecanetetrol; [2R-(2R*,3R*,4R*)]-1,2,3,4-Octadecanetetrol 2-Methanesulfonate; (2R,3R,4R)-1,2,3,4-Octadecanetetrol 2-Methanesulfonate

Database IDs

• CAS Number: 160280-65-9
• PubChem SID: 164231672
• PubChem CID: 11058381

CALCULATED PROPERTIES

• Acid pKa: 13.038287
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.7407367
• LogD (pH = 7.4): 3.7407358
• Log P: 3.7407367
• Molar Refractivity: 103.3859 cm^3
• Polarizability: 42.483337 Å^3
• Polar Surface Area: 104.06 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: White Solid