(3S,4R,5R)-2,4-dihydroxy-5-tetradecyloxolan-3-yl methanesulfonate

• ChemBase ID: 178982
• Molecular Formular: C19H38O6S
• Molecular Mass: 394.56642
• Monoisotopic Mass: 394.23890994
• SMILES: C1([C@H]([C@@H]([C@H](O1)CCCCCCCCCCCCCC)O)OS(=O)(=O)C)O
• Canonical SMILES: CCCCCCCCCCCCCC[C@H]1OC([C@H]([C@@H]1O)OS(=O)(=O)C)O
• InChI: InChI=1S/C19H38O6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(20)18(19(21)24-16)25-26(2,22)23/h16-21H,3-15H2,1-2H3/t16-,17-,18+,19?/m1/s1
• InChIKey: XRKBCCLMUHSBSP-KAKFPZCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R,5R)-2,4-dihydroxy-5-tetradecyloxolan-3-yl methanesulfonate
• IUPAC Traditional name: (3S,4R,5R)-2,4-dihydroxy-5-tetradecyloxolan-3-yl methanesulfonate
• Synonyms: (3R,4R,5R)-Tetrahydro-5-tetradecyl-2,3,4-furantriol 3-Methanesulfonate; 2-O-Methanesulfonyl-5-C-tridecyl-5-deoxy-D-ribofuranose; 5-Tridecyl-5-deoxy-D-ribofuranose 2-O-Methanesulfonate

Database IDs

• PubChem SID: 164234892
• PubChem CID: 71752717

CALCULATED PROPERTIES

• Acid pKa: 11.2737255
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.5382156
• LogD (pH = 7.4): 4.5381584
• Log P: 4.538216
• Molar Refractivity: 100.9057 cm^3
• Polarizability: 41.8352 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Colorless Oil