(2R,3S,4R)-3-(acetyloxy)-2-[(benzoyloxy)methyl]-3,4-dihydro-2H-pyran-4-yl benzoate

• ChemBase ID: 301242
• Molecular Formular: C22H20O7
• Molecular Mass: 396.39
• Monoisotopic Mass: 396.12090298
• SMILES: CC(=O)O[C@@H]1[C@H](OC=C[C@H]1OC(=O)c1ccccc1)COC(=O)c1ccccc1
• Canonical SMILES: CC(=O)O[C@@H]1[C@H](OC=C[C@H]1OC(=O)c1ccccc1)COC(=O)c1ccccc1
• InChI: InChI=1S/C22H20O7/c1-15(23)28-20-18(29-22(25)17-10-6-3-7-11-17)12-13-26-19(20)14-27-21(24)16-8-4-2-5-9-16/h2-13,18-20H,14H2,1H3/t18-,19-,20+/m1/s1
• InChIKey: JLIQXXWSKVCPLQ-AQNXPRMDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4R)-3-(acetyloxy)-2-[(benzoyloxy)methyl]-3,4-dihydro-2H-pyran-4-yl benzoate
• IUPAC Traditional name: (2R,3S,4R)-3-(acetyloxy)-2-[(benzoyloxy)methyl]-3,4-dihydro-2H-pyran-4-yl benzoate
• Synonyms: 4-O-Acetyl-3,6-di-O-benzoyl-D-glucal

Database IDs

• MDL Number: MFCD22988993

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.794385
• LogD (pH = 7.4): 3.794385
• Log P: 3.794385
• Molar Refractivity: 102.5746 cm^3
• Polarizability: 40.339497 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%