methyl 2-(2-hydroxy-3-oxo-5-phenyl-2,3-dihydrofuran-2-yl)-2-(triphenyl-$l^{5}-phosphanylidene)acetate

• ChemBase编号: 81816
• 分子式: C31H25O5P
• 平均质量: 508.500961
• 单一同位素质量: 508.14396053
• SMILES: O1C(C(=P(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)OC)(C(=O)C=C1c1ccccc1)O
• Canonical SMILES: COC(=O)C(=P(c1ccccc1)(c1ccccc1)c1ccccc1)C1(O)OC(=CC1=O)c1ccccc1
• InChI: InChI=1S/C31H25O5P/c1-35-30(33)29(31(34)28(32)22-27(36-31)23-14-6-2-7-15-23)37(24-16-8-3-9-17-24,25-18-10-4-11-19-25)26-20-12-5-13-21-26/h2-22,34H,1H3
• InChIKey: WUGPSBFXZGIBDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(2-hydroxy-3-oxo-5-phenyl-2,3-dihydrofuran-2-yl)-2-(triphenyl-$l^{5}-phosphanylidene)acetate
• IUPAC传统名: methyl 2-(2-hydroxy-3-oxo-5-phenylfuran-2-yl)-2-(triphenyl-$l^{5}-phosphanylidene)acetate
• 别名: methyl 2-(2-hydroxy-3-oxo-5-phenyl-2,3-dihydrofuran-2-yl)-2-(1,1,1-triphenyl-lambda~5~-phosphanylidene)acetate

登记号

• MDL号: MFCD00208422
• PubChem SID: 162068935
• PubChem CID: 2777796

理论计算性质

• Acid pKa: 9.418061
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 8.193148
• LogD (pH = 7.4): 8.189057
• Log P: 8.1932
• 摩尔折射率: 144.513 cm^3
• 极化性: 56.176544 Å^3
• 极化表面积: 72.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false