benzyl N-[1-hydroxy-1-(5-hydroxy-2-phenyl-1,3-dioxan-4-yl)-3-oxopropan-2-yl]carbamate

• ChemBase ID: 131703
• Molecular Formular: C21H23NO7
• Molecular Mass: 401.40982
• Monoisotopic Mass: 401.14745208
• SMILES: c1ccc(cc1)COC(=O)NC(C=O)C(C1C(COC(O1)c1ccccc1)O)O
• Canonical SMILES: O=CC(C(C1OC(OCC1O)c1ccccc1)O)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C21H23NO7/c23-11-16(22-21(26)28-12-14-7-3-1-4-8-14)18(25)19-17(24)13-27-20(29-19)15-9-5-2-6-10-15/h1-11,16-20,24-25H,12-13H2,(H,22,26)
• InChIKey: QDOLOAUAZNTDQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[1-hydroxy-1-(5-hydroxy-2-phenyl-1,3-dioxan-4-yl)-3-oxopropan-2-yl]carbamate
• IUPAC Traditional name: benzyl N-[1-hydroxy-1-(5-hydroxy-2-phenyl-1,3-dioxan-4-yl)-3-oxopropan-2-yl]carbamate
• Synonyms: 2-Amino-4,6-O-benzylidene-N-benzyloxycarbonyl-2-deoxy-D-glucopyranose; 4,6-O-Benzylidene-Z-D-glucosamine

Database IDs

• CAS Number: 14534-82-8
• PubChem SID: 162225980
• PubChem CID: 71308467

CALCULATED PROPERTIES

• Acid pKa: 10.7352295
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.6524452
• LogD (pH = 7.4): 1.6522473
• Log P: 1.6524477
• Molar Refractivity: 101.5667 cm^3
• Polarizability: 40.419086 Å^3
• Polar Surface Area: 114.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C