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

• ChemBase ID: 137530
• 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-GUDVDZBRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4R)-4-(acetyloxy)-2-({[tris(propan-2-yl)silyl]oxy}methyl)-3,4-dihydro-2H-pyran-3-yl acetate
• IUPAC Traditional name: (2R,3R,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-galactal

Database IDs

• CAS Number: 312692-92-5
• MDL Number: MFCD01863629
• PubChem SID: 24873171; 162231792
• PubChem CID: 16213682

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

• Melting Point: 25-29 °C(lit.)
• Flash Point: >110 °C; >230 °F
• Optical Rotation: [α]22/D -24°, c = 3 in chloroform

Safety Information

• German water hazard class: 3
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

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