[(2R,3S,4R,5R,6S)-4-(benzoyloxy)-6-(benzyloxy)-5-acetamido-3-fluorooxan-2-yl]methyl benzoate

• ChemBase ID: 161373
• Molecular Formular: C29H28FNO7
• Molecular Mass: 521.5335232
• Monoisotopic Mass: 521.18498046
• SMILES: [C@@H]1([C@@H]([C@@H]([C@H](O[C@H]1COC(=O)c1ccccc1)OCc1ccccc1)NC(=O)C)OC(=O)c1ccccc1)F
• Canonical SMILES: CC(=O)N[C@@H]1[C@@H](OCc2ccccc2)O[C@H]([C@H]([C@@H]1OC(=O)c1ccccc1)F)COC(=O)c1ccccc1
• InChI: InChI=1S/C29H28FNO7/c1-19(32)31-25-26(38-28(34)22-15-9-4-10-16-22)24(30)23(18-35-27(33)21-13-7-3-8-14-21)37-29(25)36-17-20-11-5-2-6-12-20/h2-16,23-26,29H,17-18H2,1H3,(H,31,32)/t23-,24-,25-,26+,29+/m1/s1
• InChIKey: KGDKOKWJAUETMI-CZECYLRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3S,4R,5R,6S)-4-(benzoyloxy)-6-(benzyloxy)-5-acetamido-3-fluorooxan-2-yl]methyl benzoate
• IUPAC Traditional name: [(2R,3S,4R,5R,6S)-4-(benzoyloxy)-6-(benzyloxy)-5-acetamido-3-fluorooxan-2-yl]methyl benzoate
• Synonyms: Phenylmethyl 2-(Acetylamino)-2,4-dideoxy-4-fluoro-α-D-glucopyranoside 3,6-Dibenzoate; Benzyl 2-Acetamido-3,6-di-O-benzoyl-2,4-dideoxy-4-fluoro-α-D-glucopyranose

Database IDs

• CAS Number: 290819-68-0
• PubChem SID: 162255508
• PubChem CID: 71313755

CALCULATED PROPERTIES

• Acid pKa: 11.803682
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.028716
• LogD (pH = 7.4): 5.0287013
• Log P: 5.0287166
• Molar Refractivity: 134.3404 cm^3
• Polarizability: 52.851498 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform
• Apperance: White Solid