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

• ChemBase ID: 142304
• Molecular Formular: C13H18O9
• Molecular Mass: 318.27662
• Monoisotopic Mass: 318.09508216
• SMILES: CC(=O)OC[C@H]1[C@@H]([C@H]([C@@H](O1)OC(=O)C)OC(=O)C)OC(=O)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-WUHRBBMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,3S,4R,5S)-3,4,5-tris(acetyloxy)oxolan-2-yl]methyl acetate
• IUPAC Traditional name: [(2S,3S,4R,5S)-3,4,5-tris(acetyloxy)oxolan-2-yl]methyl acetate
• Synonyms: 1,2,3,5-Tetra-O-acetyl-α-L-arabinofuranose; 1,2,3,5-四-O-乙酰基-α-L-阿拉伯呋喃糖

Database IDs

• CAS Number: 79120-81-3
• MDL Number: MFCD08276756
• PubChem SID: 24882856; 162236534
• PubChem CID: 16217738

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

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 43
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Empirical Formula (Hill Notation): C13H18O9

DETAILS

Sigma Aldrich - 637440

Packaging
5 g in glass bottle