4,5,6-tris(acetyloxy)-2-methyloxan-3-yl acetate

• ChemBase ID: 153417
• Molecular Formular: C14H20O9
• Molecular Mass: 332.3032
• Monoisotopic Mass: 332.11073222
• SMILES: CC1C(C(C(C(O1)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC1OC(C)C(C(C1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C14H20O9/c1-6-11(20-7(2)15)12(21-8(3)16)13(22-9(4)17)14(19-6)23-10(5)18/h6,11-14H,1-5H3
• InChIKey: QZQMGQQOGJIDKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,6-tris(acetyloxy)-2-methyloxan-3-yl acetate
• IUPAC Traditional name: 4,5,6-tris(acetyloxy)-2-methyloxan-3-yl acetate
• Synonyms: Tetra-O-acetyl-α-L(-)fucopyranose; 1,2,3,4-Tetra-O-acetyl-α-L(-)-fucose

Database IDs

• CAS Number: 64913-16-2
• PubChem SID: 162247556
• PubChem CID: 273721

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.12112761
• LogD (pH = 7.4): -0.12112761
• Log P: -0.12112761
• Molar Refractivity: 70.9857 cm^3
• Polarizability: 29.858467 Å^3
• Polar Surface Area: 114.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Empirical Formula (Hill Notation): C14H20O9