(2R,3R,4R)-4-(acetyloxy)-2-{[(tert-butyldimethylsilyl)oxy]methyl}-3,4-dihydro-2H-pyran-3-yl acetate

• ChemBase ID: 137434
• Molecular Formular: C16H28O6Si
• Molecular Mass: 344.47542
• Monoisotopic Mass: 344.16551515
• SMILES: CC(=O)O[C@@H]1C=CO[C@@H]([C@@H]1OC(=O)C)CO[Si](C)(C)C(C)(C)C
• Canonical SMILES: CC(=O)O[C@H]1[C@H](OC=C[C@H]1OC(=O)C)CO[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C16H28O6Si/c1-11(17)21-13-8-9-19-14(15(13)22-12(2)18)10-20-23(6,7)16(3,4)5/h8-9,13-15H,10H2,1-7H3/t13-,14-,15-/m1/s1
• InChIKey: HSYXDFIWVSUKFT-RBSFLKMASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4R)-4-(acetyloxy)-2-{[(tert-butyldimethylsilyl)oxy]methyl}-3,4-dihydro-2H-pyran-3-yl acetate
• IUPAC Traditional name: (2R,3R,4R)-4-(acetyloxy)-2-{[(tert-butyldimethylsilyl)oxy]methyl}-3,4-dihydro-2H-pyran-3-yl acetate
• Synonyms: 3,4-Di-O-acetyl-6-O-(tert-butyldimethylsilyl)-D-galactal; 3,4-二-O-乙酰基-6-O-(叔丁基二甲基甲硅烷基)-D-半乳醛

Database IDs

• CAS Number: 136656-49-0
• MDL Number: MFCD01863632
• PubChem SID: 24873174; 162231697
• PubChem CID: 10450207

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9236
• LogD (pH = 7.4): 1.9236
• Log P: 1.9236
• Molar Refractivity: 81.9302 cm^3
• Polarizability: 35.147495 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 278 °C(lit.)
• Refractive Index: n20/D 1.458(lit.)
• Optical Rotation: [α]22/D -26°, c = 1.1 in chloroform

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C16H28O6Si