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

• ChemBase ID: 295268
• Molecular Formular: C28H38O19
• Molecular Mass: 678.58992
• Monoisotopic Mass: 678.200729
• SMILES: CC(=O)OCC1C(C(C(C(O1)OC(=O)C)OC(=O)C)OC(=O)C)OC1C(C(C(C(O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OCC1OC(OC(=O)C)C(C(C1OC1OC(COC(=O)C)C(C(C1OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C28H38O19/c1-11(29)37-9-19-21(39-13(3)31)23(40-14(4)32)26(43-17(7)35)28(46-19)47-22-20(10-38-12(2)30)45-27(44-18(8)36)25(42-16(6)34)24(22)41-15(5)33/h19-28H,9-10H2,1-8H3
• InChIKey: WOTQVEKSRLZRSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4,5,6-tris(acetyloxy)-3-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]methyl acetate
• IUPAC Traditional name: [4,5,6-tris(acetyloxy)-3-{[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]methyl acetate
• Synonyms: Octa-O-acetyl-beta-D-maltose; beta-D-Maltose octaacetate; β-D-麦芽糖八乙酸酯

Database IDs

• CAS Number: 22352-19-8
• MDL Number: MFCD00079432
• Beilstein Number: 79279
• PubChem SID: 180680799
• PubChem CID: 140906

CALCULATED PROPERTIES

• H Acceptors: 11
• H Donor: 0
• LogD (pH = 5.5): -1.1743716
• LogD (pH = 7.4): -1.1743716
• Log P: -1.1743716
• Molar Refractivity: 141.5487 cm^3
• Polarizability: 59.79338 Å^3
• Polar Surface Area: 238.09 Å^2
• Rotatable Bonds: 20
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 157-160°C
• Optical Rotation: +65 (c=10 in chloroform)

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%