[(2R,3R,4S,5R)-3,5-bis(benzoyloxy)-4-fluorooxolan-2-yl]methyl benzoate

• ChemBase ID: 68087
• Molecular Formular: C26H21FO7
• Molecular Mass: 464.4391432
• Monoisotopic Mass: 464.12713123
• SMILES: O([C@@H]1[C@H]([C@H](OC(=O)c2ccccc2)[C@H](O1)COC(=O)c1ccccc1)F)C(=O)c1ccccc1
• Canonical SMILES: F[C@@H]1[C@H](O[C@@H]([C@H]1OC(=O)c1ccccc1)COC(=O)c1ccccc1)OC(=O)c1ccccc1
• InChI: InChI=1S/C26H21FO7/c27-21-22(33-24(29)18-12-6-2-7-13-18)20(16-31-23(28)17-10-4-1-5-11-17)32-26(21)34-25(30)19-14-8-3-9-15-19/h1-15,20-22,26H,16H2/t20-,21+,22-,26-/m1/s1
• InChIKey: JOAHVPNLVYCSAN-UXGLMHHASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4S,5R)-3,5-bis(benzoyloxy)-4-fluorooxolan-2-yl]methyl benzoate; (2R,3R,4S,5R)-5-(benzoyloxy)-2-[(benzoyloxy)methyl]-4-fluorooxolan-3-yl benzoate
• IUPAC Traditional name: [(2R,3R,4S,5R)-3,5-bis(benzoyloxy)-4-fluorooxolan-2-yl]methyl benzoate; (2R,3R,4S,5R)-5-(benzoyloxy)-2-[(benzoyloxy)methyl]-4-fluorooxolan-3-yl benzoate
• Synonyms: 2-Deoxy-2-fluoro-1,3,5-tri-O-benzoyl-alpha-D-arabinofuranose; 2-DEOXY-2-FLUORO-1,3,5-TRI-O-BENZOYL-α-D-ARABINOFURANOSE

Database IDs

• CAS Number: 97614-43-2
• MDL Number: MFCD00083339
• PubChem SID: 162033819
• PubChem CID: 11754171

CALCULATED PROPERTIES

• Polarizability: 46.177628 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.074787
• LogD (pH = 7.4): 6.074787
• Log P: 6.074787
• Molar Refractivity: 117.7348 cm^3

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: ≥98%; 95+%

DETAILS

MP Biomedicals - 02153964

mp 84°C Purity: ≥98%