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

• ChemBase ID: 153467
• Molecular Formular: C26H21FO7
• Molecular Mass: 464.4391432
• Monoisotopic Mass: 464.12713123
• SMILES: c1ccc(cc1)C(=O)OCC1C(C(C(O1)OC(=O)c1ccccc1)F)OC(=O)c1ccccc1
• Canonical SMILES: FC1C(OC(C1OC(=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
• InChIKey: JOAHVPNLVYCSAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3,5-bis(benzoyloxy)-4-fluorooxolan-2-yl]methyl benzoate
• IUPAC Traditional name: [3,5-bis(benzoyloxy)-4-fluorooxolan-2-yl]methyl benzoate
• Synonyms: 2-Fluoro-2-deoxy-1,3,5-tri-O-benzoyl-α-D-arabinofuranose

Database IDs

• CAS Number: 97614-43-2
• MDL Number: MFCD00083339
• PubChem SID: 162247606
• PubChem CID: 357685

CALCULATED PROPERTIES

• 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
• Polarizability: 46.177628 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Empirical Formula (Hill Notation): C26H21FO7