[(2S,3S,4S,5R)-3,4,5-tris(acetyloxy)oxolan-2-yl]methyl acetate

• ChemBase ID: 103542
• Molecular Formular: C13H18O9
• Molecular Mass: 318.27662
• Monoisotopic Mass: 318.09508216
• SMILES: O=C(O[C@H]1O[C@H]([C@H](OC(=O)C)[C@@H]1OC(=O)C)COC(=O)C)C
• Canonical SMILES: CC(=O)OC[C@@H]1O[C@@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C13H18O9/c1-6(14)18-5-10-11(19-7(2)15)12(20-8(3)16)13(22-10)21-9(4)17/h10-13H,5H2,1-4H3/t10-,11-,12-,13-/m0/s1
• InChIKey: IHNHAHWGVLXCCI-CYDGBPFRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,3S,4S,5R)-3,4,5-tris(acetyloxy)oxolan-2-yl]methyl acetate
• IUPAC Traditional name: [(2S,3S,4S,5R)-3,4,5-tris(acetyloxy)oxolan-2-yl]methyl acetate
• Synonyms: 1,2,3,5-Tetra-O-acetyl-β-L-ribofuranose; β-L-Ribofuranose 1,2,3,5-tetra-O-acetate; β-D-Ribofuranose 1,2,3,5-tetraacetate; 1,2,3,5-TETRA-O-ACETYL-β-D-RIBOFURANOSE; 1,2,3,5-TETRA-O-ACETYL-β-L-RIBOFURANOSE; 1,2,3,5-四-O-乙酰基-β-L-呋喃核糖; β-L-呋喃核糖 1,2,3,5-四-O-乙酸酯

Database IDs

• CAS Number: 13035-61-5; 144490-03-9
• EC Number: 235-898-5
• PubChem SID: 162090403; 24888694
• PubChem CID: 908100

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.5377026
• LogD (pH = 7.4): -0.5377026
• Log P: -0.5377026
• Molar Refractivity: 66.5669 cm^3
• Polarizability: 28.05088 Å^3
• Polar Surface Area: 114.43 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80-83 °C
• Optical Rotation: [α]20/D +12.5±0.5°, c = 2.4% in chloroform

Safety Information

• Storage Condition: 2-8°C; Room Temperature (15-30°C)
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥95%; ≥99.0%
• Empirical Formula (Hill Notation): C13H18O9

DETAILS

MP Biomedicals - 02152099

Crystalline

MP Biomedicals - 02199315

Purity: > 95%

Sigma Aldrich - 86562

Packaging
10 g in glass bottle