methyl (2S,3S,4S,5R,6S)-3,4,5-tris(benzoyloxy)-6-[2,6-bis(propan-2-yl)phenoxy]oxane-2-carboxylate

• ChemBase编号: 178908
• 分子式: C40H40O10
• 平均质量: 680.7396
• 单一同位素质量: 680.26214748
• SMILES: c1(c(c(ccc1)C(C)C)O[C@@H]1O[C@H]([C@H]([C@@H]([C@@H]1OC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)c1ccccc1)C(=O)OC)C(C)C
• Canonical SMILES: COC(=O)[C@@H]1O[C@@H](Oc2c(cccc2C(C)C)C(C)C)[C@H]([C@H]([C@@H]1OC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)c1ccccc1
• InChI: InChI=1S/C40H40O10/c1-24(2)29-22-15-23-30(25(3)4)31(29)49-40-35(48-38(43)28-20-13-8-14-21-28)33(47-37(42)27-18-11-7-12-19-27)32(34(50-40)39(44)45-5)46-36(41)26-16-9-6-10-17-26/h6-25,32-35,40H,1-5H3/t32-,33-,34-,35+,40+/m0/s1
• InChIKey: GARPNTFZHJDPML-HUWDLILZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,3S,4S,5R,6S)-3,4,5-tris(benzoyloxy)-6-[2,6-bis(propan-2-yl)phenoxy]oxane-2-carboxylate
• IUPAC传统名: methyl (2S,3S,4S,5R,6S)-3,4,5-tris(benzoyloxy)-6-(2,6-diisopropylphenoxy)oxane-2-carboxylate
• 别名: 2,3,4-Tri-O-benzoyl Propofol-β-D-glucuronide Methyl Ester

登记号

• PubChem SID: 164234818
• PubChem CID: 71752684

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 9.8436985
• LogD (pH = 7.4): 9.8436985
• Log P: 9.8436985
• 摩尔折射率: 182.6674 cm^3
• 极化性: 72.054794 Å^3
• 极化表面积: 123.66 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate
• 外观: Off-White Solid

安全信息

• 保存条件: Refrigerator