[(3S,3aR,6S,7aR)-6-hydroxy-6-methyl-2,5-dioxo-octahydro-1-benzofuran-3-yl]methyl benzoate

• ChemBase编号: 306073
• 分子式: C17H18O6
• 平均质量: 318.32122
• 单一同位素质量: 318.1103383
• SMILES: C1(=O)[C@@](C[C@@H]2[C@H](C1)[C@H](C(=O)O2)COC(=O)c1ccccc1)(C)O
• Canonical SMILES: O=C1O[C@H]2[C@@H]([C@H]1COC(=O)c1ccccc1)CC(=O)[C@@](C2)(C)O
• InChI: InChI=1S/C17H18O6/c1-17(21)8-13-11(7-14(17)18)12(16(20)23-13)9-22-15(19)10-5-3-2-4-6-10/h2-6,11-13,21H,7-9H2,1H3/t11-,12-,13-,17+/m1/s1
• InChIKey: BDKBBWGLLDEQEV-ZFRZLUBXSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,3aR,6S,7aR)-6-hydroxy-6-methyl-2,5-dioxo-octahydro-1-benzofuran-3-yl]methyl benzoate
• IUPAC传统名: [(3S,3aR,6S,7aR)-6-hydroxy-6-methyl-2,5-dioxo-tetrahydro-3H-1-benzofuran-3-yl]methyl benzoate
• 别名: Paeonilactone C

登记号

• CAS号: 98751-77-0

理论计算性质

• Acid pKa: 13.183282
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5016675
• LogD (pH = 7.4): 1.5016668
• Log P: 1.5016675
• 摩尔折射率: 79.4958 cm^3
• 极化性: 31.403149 Å^3
• 极化表面积: 89.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder