(2R,3S)-5-(acetyloxy)-1,3-bis(benzoyloxy)-5-methoxypentan-2-yl acetate

• ChemBase ID: 166769
• Molecular Formular: C24H26O9
• Molecular Mass: 458.45784
• Monoisotopic Mass: 458.15768241
• SMILES: C([C@H]([C@H](CC(OC(=O)C)OC)OC(=O)c1ccccc1)OC(=O)C)OC(=O)c1ccccc1
• Canonical SMILES: COC(C[C@@H]([C@H](OC(=O)C)COC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)C
• InChI: InChI=1S/C24H26O9/c1-16(25)31-21(15-30-23(27)18-10-6-4-7-11-18)20(14-22(29-3)32-17(2)26)33-24(28)19-12-8-5-9-13-19/h4-13,20-22H,14-15H2,1-3H3/t20-,21+,22?/m0/s1
• InChIKey: ASKIJUJNDBOVEZ-UGGDCYSXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S)-5-(acetyloxy)-1,3-bis(benzoyloxy)-5-methoxypentan-2-yl acetate
• IUPAC Traditional name: (2R,3S)-5-(acetyloxy)-1,3-bis(benzoyloxy)-5-methoxypentan-2-yl acetate
• Synonyms: (2R,3S)-2,5-Di-O-acetyl-1,3-di-O-benzoyl-5-methoxypentane

Database IDs

• PubChem SID: 162260902
• PubChem CID: 46781225

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.9527073
• LogD (pH = 7.4): 3.9527073
• Log P: 3.9527073
• Molar Refractivity: 114.6585 cm^3
• Polarizability: 45.808414 Å^3
• Polar Surface Area: 114.43 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Pale Yellow Thick Oil

DETAILS

Toronto Research Chemicals - D326990

A byproduct formed during the synthesis of 1-Acetyl-2-deoxy-3,5-di-O-benzoylribofuranose