[3,4,5-tris(acetyloxy)-6-phenoxyoxan-2-yl]methyl acetate

• ChemBase ID: 134301
• Molecular Formular: C20H24O10
• Molecular Mass: 424.39856
• Monoisotopic Mass: 424.13694697
• SMILES: CC(=O)OCC1C(C(C(C(O1)Oc1ccccc1)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OCC1OC(Oc2ccccc2)C(C(C1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C20H24O10/c1-11(21)25-10-16-17(26-12(2)22)18(27-13(3)23)19(28-14(4)24)20(30-16)29-15-8-6-5-7-9-15/h5-9,16-20H,10H2,1-4H3
• InChIKey: HPKPFIHCMIKXMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3,4,5-tris(acetyloxy)-6-phenoxyoxan-2-yl]methyl acetate
• IUPAC Traditional name: [3,4,5-tris(acetyloxy)-6-phenoxyoxan-2-yl]methyl acetate
• Synonyms: Phenyl α-D-glucoside tetraacetate; Phenyl 2,3,4,5-tetra-O-acetyl-α-D-glucopyranoside

Database IDs

• CAS Number: 3427-45-0
• MDL Number: MFCD00064090
• PubChem SID: 24898791; 162228578
• PubChem CID: 299829

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.1661141
• LogD (pH = 7.4): 1.1661141
• Log P: 1.1661141
• Molar Refractivity: 96.7893 cm^3
• Polarizability: 40.035408 Å^3
• Polar Surface Area: 123.66 Å^2
• Rotatable Bonds: 11
• 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
• Storage Temperature: -20°C