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

• ChemBase ID: 135431
• Molecular Formular: C26H32O6Si
• Molecular Mass: 468.61418
• Monoisotopic Mass: 468.19681528
• SMILES: CC(=O)O[C@@H]1C=CO[C@@H]([C@@H]1OC(=O)C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• Canonical SMILES: CC(=O)O[C@H]1[C@@H](CO[Si](C(C)(C)C)(c2ccccc2)c2ccccc2)OC=C[C@H]1OC(=O)C
• InChI: InChI=1S/C26H32O6Si/c1-19(27)31-23-16-17-29-24(25(23)32-20(2)28)18-30-33(26(3,4)5,21-12-8-6-9-13-21)22-14-10-7-11-15-22/h6-17,23-25H,18H2,1-5H3/t23-,24-,25-/m1/s1
• InChIKey: HGWFRQHLOUXHGQ-UBFVSLLYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4R)-4-(acetyloxy)-2-{[(tert-butyldiphenylsilyl)oxy]methyl}-3,4-dihydro-2H-pyran-3-yl acetate
• IUPAC Traditional name: (2R,3R,4R)-4-(acetyloxy)-2-{[(tert-butyldiphenylsilyl)oxy]methyl}-3,4-dihydro-2H-pyran-3-yl acetate
• Synonyms: 3,4-Di-O-acetyl-6-O-(tert-butyldiphenylsilyl)-D-galactal; 3,4-二-O-乙酰基-6-O-(叔丁基连苯基硅基)-D-半乳醛

Database IDs

• CAS Number: 312692-93-6
• MDL Number: MFCD01863630
• PubChem SID: 162229705; 24873172
• PubChem CID: 16213683

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.0758
• LogD (pH = 7.4): 5.0758
• Log P: 5.0758
• Molar Refractivity: 121.3186 cm^3
• Polarizability: 50.581997 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 150 °F; 66 °C
• Refractive Index: n20/D 1.526(lit.)
• Optical Rotation: [α]22/D -4°, c = 1.1 in chloroform

Product Information

• Purity: 97%
• Contains: 3-5 wt. % ethyl acetate, added to induce mobility of syrup
• Empirical Formula (Hill Notation): C26H32O6Si