benzyl N-[2-(benzyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate

• ChemBase ID: 132008
• Molecular Formular: C21H25NO7
• Molecular Mass: 403.4257
• Monoisotopic Mass: 403.16310215
• SMILES: c1ccc(cc1)COC1C(C(C(C(O1)CO)O)O)NC(=O)OCc1ccccc1
• Canonical SMILES: OCC1OC(OCc2ccccc2)C(C(C1O)O)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C21H25NO7/c23-11-16-18(24)19(25)17(20(29-16)27-12-14-7-3-1-4-8-14)22-21(26)28-13-15-9-5-2-6-10-15/h1-10,16-20,23-25H,11-13H2,(H,22,26)
• InChIKey: AQXIHSHRFIPBLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[2-(benzyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
• IUPAC Traditional name: benzyl N-[2-(benzyloxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
• Synonyms: Benzyl Z-α-D-glucosaminide

Database IDs

• CAS Number: 2862-10-4
• MDL Number: MFCD00057501
• PubChem SID: 162226285
• PubChem CID: 3828001

CALCULATED PROPERTIES

• Log P: 1.4907894
• Molar Refractivity: 102.6247 cm^3
• Polarizability: 40.964558 Å^3
• Polar Surface Area: 117.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• LogD (pH = 7.4): 1.4907876
• Acid pKa: 12.75087
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.4907894

PROPERTIES

Safety Information

• German water hazard class: 3