(2S,3R,4R,5R,6R)-4-(benzoyloxy)-6-[(benzoyloxy)methyl]-5-fluoro-2-methoxyoxan-3-yl benzoate

• ChemBase ID: 173729
• Molecular Formular: C28H25FO8
• Molecular Mass: 508.4917032
• Monoisotopic Mass: 508.15334598
• SMILES: [C@@H]1([C@@H]([C@@H]([C@H](O[C@H]1COC(=O)c1ccccc1)OC)OC(=O)c1ccccc1)OC(=O)c1ccccc1)F
• Canonical SMILES: CO[C@H]1O[C@@H](COC(=O)c2ccccc2)[C@H]([C@@H]([C@@H]1OC(=O)c1ccccc1)OC(=O)c1ccccc1)F
• InChI: InChI=1S/C28H25FO8/c1-33-28-24(37-27(32)20-15-9-4-10-16-20)23(36-26(31)19-13-7-3-8-14-19)22(29)21(35-28)17-34-25(30)18-11-5-2-6-12-18/h2-16,21-24,28H,17H2,1H3/t21-,22-,23+,24-,28+/m1/s1
• InChIKey: DIJCUJJYNKHAJY-NRUNVSGISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R,4R,5R,6R)-4-(benzoyloxy)-6-[(benzoyloxy)methyl]-5-fluoro-2-methoxyoxan-3-yl benzoate
• IUPAC Traditional name: (2S,3R,4R,5R,6R)-4-(benzoyloxy)-6-[(benzoyloxy)methyl]-5-fluoro-2-methoxyoxan-3-yl benzoate
• Synonyms: Methyl 4-Deoxy-4-fluoro-α-D-glucose Tribenzoate

Database IDs

• CAS Number: 84065-98-5
• PubChem SID: 164229639
• PubChem CID: 23236147

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 6.087579
• LogD (pH = 7.4): 6.087579
• Log P: 6.087579
• Molar Refractivity: 128.4485 cm^3
• Polarizability: 50.568855 Å^3
• Polar Surface Area: 97.36 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

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