[(2R,3R,4R,5R)-3,4,5-tris[(2,2-dimethylpropanoyl)oxy]-6-fluorooxan-2-yl]methyl 2,2-dimethylpropanoate

• ChemBase ID: 97064
• Molecular Formular: C26H43FO9
• Molecular Mass: 518.6126232
• Monoisotopic Mass: 518.28911118
• SMILES: FC1[C@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@@H]([C@H](O1)COC(=O)C(C)(C)C)OC(=O)C(C)(C)C
• Canonical SMILES: FC1O[C@H](COC(=O)C(C)(C)C)[C@H]([C@H]([C@H]1OC(=O)C(C)(C)C)OC(=O)C(C)(C)C)OC(=O)C(C)(C)C
• InChI: InChI=1S/C26H43FO9/c1-23(2,3)19(28)32-13-14-15(34-20(29)24(4,5)6)16(35-21(30)25(7,8)9)17(18(27)33-14)36-22(31)26(10,11)12/h14-18H,13H2,1-12H3/t14-,15-,16-,17-,18?/m1/s1
• InChIKey: YGQXZOVKBRJLJC-XNIMBYMISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4R,5R)-3,4,5-tris[(2,2-dimethylpropanoyl)oxy]-6-fluorooxan-2-yl]methyl 2,2-dimethylpropanoate
• IUPAC Traditional name: [(2R,3R,4R,5R)-3,4,5-tris[(2,2-dimethylpropanoyl)oxy]-6-fluorooxan-2-yl]methyl 2,2-dimethylpropanoate
• Synonyms: 2,3,4,6-Tetra-O-pivaloyl-alpha-D-mannopyranosyl fluoride; 2,3,4,6-Tetrakis-O-(2,2-dimethylpropanoyl)-alpha-D-mannopyranosyl fluoride

Database IDs

• PubChem SID: 162104906
• PubChem CID: 71300082

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 6.790439
• LogD (pH = 7.4): 6.790439
• Log P: 6.790439
• Molar Refractivity: 125.9581 cm^3
• Polarizability: 51.50433 Å^3
• Polar Surface Area: 114.43 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant