3,4,5-tris(acetyloxy)-6-{[(diphenoxyphosphoryl)oxy]methyl}oxan-2-yl acetate

• ChemBase ID: 133454
• Molecular Formular: C26H29O13P
• Molecular Mass: 580.474421
• Monoisotopic Mass: 580.13457762
• SMILES: CC(=O)OC1C(OC(C(C1OC(=O)C)OC(=O)C)OC(=O)C)COP(=O)(Oc1ccccc1)Oc1ccccc1
• Canonical SMILES: CC(=O)OC1OC(COP(=O)(Oc2ccccc2)Oc2ccccc2)C(C(C1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C26H29O13P/c1-16(27)33-23-22(37-26(36-19(4)30)25(35-18(3)29)24(23)34-17(2)28)15-32-40(31,38-20-11-7-5-8-12-20)39-21-13-9-6-10-14-21/h5-14,22-26H,15H2,1-4H3
• InChIKey: IKZZNFIJWMQZMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5-tris(acetyloxy)-6-{[(diphenoxyphosphoryl)oxy]methyl}oxan-2-yl acetate
• IUPAC Traditional name: 3,4,5-tris(acetyloxy)-6-{[(diphenoxyphosphoryl)oxy]methyl}oxan-2-yl acetate
• Synonyms: 1,2,3,4-Tetra-O-acetyl-6-diphenylphosphoryl-β-D-mannopyranose

Database IDs

• CAS Number: 108321-48-8
• MDL Number: MFCD00057517
• PubChem SID: 24900025; 162227731
• PubChem CID: 4577143

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.7802348
• LogD (pH = 7.4): 2.7802348
• Log P: 2.7802348
• Molar Refractivity: 131.9221 cm^3
• Polarizability: 54.340714 Å^3
• Polar Surface Area: 159.19 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C