{[(4aR,8R,8aR)-2-(4-methoxyphenyl)-2H,4H,4aH,8H,8aH-pyrano[3,2-d][1,3]dioxin-8-yl]oxy}(tert-butyl)dimethylsilane

• ChemBase ID: 151785
• Molecular Formular: C20H30O5Si
• Molecular Mass: 378.5347
• Monoisotopic Mass: 378.18625059
• SMILES: CC(C)(C)[Si](C)(C)O[C@@H]1C=CO[C@H]2[C@H]1OC(OC2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1OC[C@@H]2[C@@H](O1)[C@@H](C=CO2)O[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C20H30O5Si/c1-20(2,3)26(5,6)25-16-11-12-22-17-13-23-19(24-18(16)17)14-7-9-15(21-4)10-8-14/h7-12,16-19H,13H2,1-6H3/t16-,17-,18+,19?/m1/s1
• InChIKey: ZTRSSQRWGPRALW-KAKFPZCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[(4aR,8R,8aR)-2-(4-methoxyphenyl)-2H,4H,4aH,8H,8aH-pyrano[3,2-d][1,3]dioxin-8-yl]oxy}(tert-butyl)dimethylsilane
• IUPAC Traditional name: {[(4aR,8R,8aR)-2-(4-methoxyphenyl)-2H,4H,4aH,8H,8aH-pyrano[3,2-d][1,3]dioxin-8-yl]oxy}(tert-butyl)dimethylsilane
• Synonyms: 3-O-(tert-Butyldimethylsilyl)-4,6-O-(4-methoxybenzylidene)-D-glucal; 3-O-(叔丁基二甲基甲硅烷基)-4,6-O-(4-甲氧苯亚甲基)-D-葡萄烯糖

Database IDs

• MDL Number: MFCD01863523
• PubChem SID: 162245932
• PubChem CID: 71311532

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.9057
• LogD (pH = 7.4): 3.9057
• Log P: 3.9057
• Molar Refractivity: 96.974 cm^3
• Polarizability: 40.788937 Å^3
• Polar Surface Area: 46.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -30 °C(lit.)
• Optical Rotation: [α]25/D -69°, c = 1.2 in chloroform

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Purity: 97%

DETAILS

Sigma Aldrich - 483109

Packaging
250 mg in glass bottle