[(2S,3S,4R,5S,6R)-3,4,6-tris(2-oxopropyl)-5-(2-phenylethyl)oxan-2-yl]methyl acetate

• ChemBase ID: 104035
• Molecular Formular: C25H34O6
• Molecular Mass: 430.53386
• Monoisotopic Mass: 430.23553881
• SMILES: CC(=O)OC[C@H]1O[C@H](CC(=O)C)[C@@H](CCc2ccccc2)[C@@H](CC(=O)C)[C@@H]1CC(=O)C
• Canonical SMILES: CC(=O)OC[C@H]1O[C@H](CC(=O)C)[C@H]([C@H]([C@@H]1CC(=O)C)CC(=O)C)CCc1ccccc1
• InChI: InChI=1S/C25H34O6/c1-16(26)12-22-21(11-10-20-8-6-5-7-9-20)24(14-18(3)28)31-25(15-30-19(4)29)23(22)13-17(2)27/h5-9,21-25H,10-15H2,1-4H3/t21-,22+,23-,24+,25+/m0/s1
• InChIKey: XPECRJRDXNMBNJ-HNRDJRCMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,3S,4R,5S,6R)-3,4,6-tris(2-oxopropyl)-5-(2-phenylethyl)oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2S,3S,4R,5S,6R)-3,4,6-tris(2-oxopropyl)-5-(2-phenylethyl)oxan-2-yl]methyl acetate
• Synonyms: 2-O-BENZYL-1,3,4,6-TETRA-O-ACETYL-α-D-MANNOPYRANOSE

Database IDs

• PubChem SID: 162105859
• PubChem CID: 71300187

CALCULATED PROPERTIES

• Acid pKa: 18.48774
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8379056
• LogD (pH = 7.4): 2.8379056
• Log P: 2.8379056
• Molar Refractivity: 116.6976 cm^3
• Polarizability: 46.203556 Å^3
• Polar Surface Area: 86.74 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 2-8°C

Product Information

• Purity: ≥98%

DETAILS

MP Biomedicals - 02154208

Purity: ≥ 98% Used for the preparation of the corresponding bromide to be used as an agent for the preparation of β-mannosides.