(3R,4R)-4-[(R)-(3,4-dimethoxyphenyl)(hydroxy)methyl]-3-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one

• ChemBase编号: 304200
• 分子式: C22H26O7
• 平均质量: 402.43764
• 单一同位素质量: 402.16785317
• SMILES: c1(c(ccc(c1)C[C@@H]1[C@H](COC1=O)[C@H](c1ccc(c(c1)OC)OC)O)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)C[C@H]1C(=O)OC[C@@H]1[C@H](c1ccc(c(c1)OC)OC)O
• InChI: InChI=1S/C22H26O7/c1-25-17-7-5-13(10-19(17)27-3)9-15-16(12-29-22(15)24)21(23)14-6-8-18(26-2)20(11-14)28-4/h5-8,10-11,15-16,21,23H,9,12H2,1-4H3/t15-,16+,21+/m1/s1
• InChIKey: MWTKKKPTALSSLI-XFQAVAEZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-[(R)-(3,4-dimethoxyphenyl)(hydroxy)methyl]-3-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one
• IUPAC传统名: (3R,4R)-4-[(R)-(3,4-dimethoxyphenyl)(hydroxy)methyl]-3-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one
• 别名: 5-Hydroxymatairesinol dimethyl ether; Tupichilignan A

登记号

• CAS号: 69586-96-5

理论计算性质

• Acid pKa: 14.078884
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3943162
• LogD (pH = 7.4): 2.3943162
• Log P: 2.3943162
• 摩尔折射率: 106.0157 cm^3
• 极化性: 41.728664 Å^3
• 极化表面积: 83.45 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder