(2R,3S,4R)-4-(acetyloxy)-2-({[tris(propan-2-yl)silyl]oxy}methyl)-3,4-dihydro-2H-pyran-3-yl acetate

• ChemBase ID: 137221
• Molecular Formular: C19H34O6Si
• Molecular Mass: 386.55516
• Monoisotopic Mass: 386.21246534
• SMILES: CC(C)[Si](C(C)C)(C(C)C)OC[C@@H]1[C@H]([C@@H](C=CO1)OC(=O)C)OC(=O)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)C(C)C
• InChI: InChI=1S/C19H34O6Si/c1-12(2)26(13(3)4,14(5)6)23-11-18-19(25-16(8)21)17(9-10-22-18)24-15(7)20/h9-10,12-14,17-19H,11H2,1-8H3/t17-,18-,19+/m1/s1
• InChIKey: QKFMTAHXVXFZEZ-QRVBRYPASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4R)-4-(acetyloxy)-2-({[tris(propan-2-yl)silyl]oxy}methyl)-3,4-dihydro-2H-pyran-3-yl acetate
• IUPAC Traditional name: (2R,3S,4R)-4-(acetyloxy)-2-{[(triisopropylsilyl)oxy]methyl}-3,4-dihydro-2H-pyran-3-yl acetate
• Synonyms: 3,4-Di-O-acetyl-6-O-triisopropylsilyl-D-glucal; 3,4-Di-O-acetyl-6-O-(triisopropylsilyl)-D-glucal

Database IDs

• CAS Number: 308796-41-0
• MDL Number: MFCD01863719
• PubChem SID: 24873712; 162231486
• PubChem CID: 11731809

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.251
• LogD (pH = 7.4): 3.251
• Log P: 3.251
• Molar Refractivity: 95.5434 cm^3
• Polarizability: 40.64403 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 109 °C; 109°C(228°F); 228.2 °F
• Density: 1.042; 1.042 g/mL at 25 °C(lit.)
• Refractive Index: 1.4680; n20/D 1.468(lit.)
• Optical Rotation: [α]25/D -5°, c = 1 in chloroform; -5 (c=1 in chloroform)

Safety Information

• Storage Warning: Moisture Sensitive
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C19H34O6Si