2-{[6-(benzyloxy)-7-acetamido-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-8-yl]oxy}propanoic acid

• ChemBase ID: 131261
• Molecular Formular: C25H29NO8
• Molecular Mass: 471.49966
• Monoisotopic Mass: 471.18931689
• SMILES: CC(C(=O)O)OC1C(C(OC2C1OC(OC2)c1ccccc1)OCc1ccccc1)NC(=O)C
• Canonical SMILES: CC(=O)NC1C(OCc2ccccc2)OC2C(C1OC(C(=O)O)C)OC(OC2)c1ccccc1
• InChI: InChI=1S/C25H29NO8/c1-15(23(28)29)32-22-20(26-16(2)27)25(30-13-17-9-5-3-6-10-17)33-19-14-31-24(34-21(19)22)18-11-7-4-8-12-18/h3-12,15,19-22,24-25H,13-14H2,1-2H3,(H,26,27)(H,28,29)
• InChIKey: JPPMVSNCFXDOJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[6-(benzyloxy)-7-acetamido-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-8-yl]oxy}propanoic acid
• IUPAC Traditional name: 2-{[6-(benzyloxy)-7-acetamido-2-phenyl-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-8-yl]oxy}propanoic acid
• Synonyms: Benzyl N-acetyl-4,6-O-benzylidenemuramic acid

Database IDs

• CAS Number: 74842-55-0
• MDL Number: MFCD00134875
• PubChem SID: 162225539; 24891857
• PubChem CID: 3843768

CALCULATED PROPERTIES

• Acid pKa: 3.5032012
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 1.0133623
• LogD (pH = 7.4): -0.37245753
• Log P: 3.0019784
• Molar Refractivity: 118.6018 cm^3
• Polarizability: 47.653275 Å^3
• Polar Surface Area: 112.55 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98%