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

• ChemBase ID: 110488
• Molecular Formular: C28H38O19
• Molecular Mass: 678.58992
• Monoisotopic Mass: 678.200729
• SMILES: CC(=O)OC[C@H]1O[C@H](OC(=O)C)[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H]1O[C@@H]1O[C@H](COC(=O)C)[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]1OC(=O)C
• Canonical SMILES: CC(=O)OC[C@H]1O[C@H](OC(=O)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@H]1OC(=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/t19-,20-,21-,22-,23+,24+,25-,26-,27+,28+/m1/s1
• InChIKey: WOTQVEKSRLZRSX-AXXYRMHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4S,5R,6R)-4,5,6-tris(acetyloxy)-3-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3R,4S,5R,6R)-4,5,6-tris(acetyloxy)-3-{[(2S,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]methyl acetate
• Synonyms: D(+)-Cellobiose octaacetate; α-D-Cellobiose octaacetate; D-CELLOBIOSE OCTAACETATE; D-(+)-Cellobiose octaacetate; D(+)-纤维二糖八乙酸酯; α-D-纤维二糖八乙酸酯; D-(+)-纤维二糖八乙酸酯

Database IDs

• CAS Number: 5346-90-7
• EC Number: 226-304-5
• MDL Number: MFCD00009600
• Beilstein Number: 79280
• PubChem SID: 24853252; 24846544; 162096446
• PubChem CID: 111065

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

• Solubility: chloroform: soluble0.1 g/mL, clear to almost clear, colorless to faintly brownish-yellow
• Melting Point: 224-226 °C(lit.); 225-232 °C
• Optical Rotation: [α]20/D +40°, c = 6 in chloroform; [α]20/D +41.5±2°, c = 1% in chloroform

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥96.0%; ≥96.0% (TLC); 98%
• Grade: for microbiology
• Empirical Formula (Hill Notation): C28H38O19

DETAILS

MP Biomedicals - 05215226

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 101575

Packaging
25 g in poly bottle