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

• ChemBase ID: 294986
• Molecular Formular: C17H18O7
• Molecular Mass: 334.32062
• Monoisotopic Mass: 334.10525292
• SMILES: CC(=O)O[C@@H]1C=CO[C@@H]([C@H]1OC(=O)C)COC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)OC[C@H]1OC=C[C@H]([C@@H]1OC(=O)C)OC(=O)C
• InChI: InChI=1S/C17H18O7/c1-11(18)23-14-8-9-21-15(16(14)24-12(2)19)10-22-17(20)13-6-4-3-5-7-13/h3-9,14-16H,10H2,1-2H3/t14-,15-,16+/m1/s1
• InChIKey: VIPPCINCFXHHBN-OAGGEKHMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 180072-39-3
• MDL Number: MFCD22989005
• PubChem SID: 180680517
• PubChem CID: 11809780

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7402105
• LogD (pH = 7.4): 1.7402105
• Log P: 1.7402105
• Molar Refractivity: 81.9041 cm^3
• Polarizability: 32.671696 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92-93°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%