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

• ChemBase ID: 138397
• Molecular Formular: C15H22O10
• Molecular Mass: 362.32918
• Monoisotopic Mass: 362.1212969
• SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CO[C@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C15H22O10/c1-7(16)21-6-11-12(22-8(2)17)13(23-9(3)18)14(24-10(4)19)15(20-5)25-11/h11-15H,6H2,1-5H3/t11-,12-,13+,14+,15+/m1/s1
• InChIKey: UYWUMFGDPBMNCA-MRLBHPIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R,3R,4S,5S,6S)-3,4,5-tris(acetyloxy)-6-methoxyoxan-2-yl]methyl acetate
• IUPAC Traditional name: [(2R,3R,4S,5S,6S)-3,4,5-tris(acetyloxy)-6-methoxyoxan-2-yl]methyl acetate
• Synonyms: Methyl-α-D-mannopyranoside 2,3,4,6-tetraacetate; α-D-吡喃甘露糖苷 2,3,4,6-四乙酸甲酯

Database IDs

• CAS Number: 5019-24-9
• EC Number: 225-703-1
• MDL Number: MFCD00067371
• PubChem SID: 162232653
• PubChem CID: 107620

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.52491105
• LogD (pH = 7.4): -0.52491105
• Log P: -0.52491105
• Molar Refractivity: 77.2806 cm^3
• Polarizability: 32.43612 Å^3
• Polar Surface Area: 123.66 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64-66 °C(lit.)
• Optical Rotation: [α]20/D +50°, c = 0.4 in methanol

Safety Information

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

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C15H22O10