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

• ChemBase编号: 137424
• 分子式: C40H48O5Si2
• 平均质量: 664.97712
• 单一同位素质量: 664.3040277
• SMILES: CC(=O)O[C@@H]1[C@@H](C=CO[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• Canonical SMILES: CC(=O)O[C@H]1[C@H](OC=C[C@H]1O[Si](C(C)(C)C)(c1ccccc1)c1ccccc1)CO[Si](C(C)(C)C)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C40H48O5Si2/c1-31(41)44-38-36(45-47(40(5,6)7,34-24-16-10-17-25-34)35-26-18-11-19-27-35)28-29-42-37(38)30-43-46(39(2,3)4,32-20-12-8-13-21-32)33-22-14-9-15-23-33/h8-29,36-38H,30H2,1-7H3/t36-,37-,38-/m1/s1
• InChIKey: ZMHSQCDYRJMLIO-UJTUJTOWSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,4R)-4-[(tert-butyldiphenylsilyl)oxy]-2-{[(tert-butyldiphenylsilyl)oxy]methyl}-3,4-dihydro-2H-pyran-3-yl acetate
• IUPAC传统名: (2R,3S,4R)-4-[(tert-butyldiphenylsilyl)oxy]-2-{[(tert-butyldiphenylsilyl)oxy]methyl}-3,4-dihydro-2H-pyran-3-yl acetate
• 别名: 4-O-乙酰基-3,6-二-O-(叔丁基二苯基甲硅烷基)-D-半乳醛; 4-O-Acetyl-3,6-di-O-(tert-butyldiphenylsilyl)-D-galactal

登记号

• CAS号: 342029-19-0
• MDL号: MFCD01863634
• PubChem SID: 24873176; 162231687
• PubChem CID: 16213684

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 10.6624
• LogD (pH = 7.4): 10.6624
• Log P: 10.6624
• 摩尔折射率: 181.4036 cm^3
• 极化性: 76.33056 Å^3
• 极化表面积: 53.99 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 108-112 °C(lit.)

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C40H48O5Si2