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

• ChemBase编号: 223998
• 分子式: C21H24O6
• 平均质量: 372.41166
• 单一同位素质量: 372.15728849
• SMILES: C1(=O)[C@@H]([C@H](CO1)Cc1cc(c(cc1)OC)OC)Cc1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(ccc1OC)C[C@H]1COC(=O)[C@@H]1Cc1ccc(c(c1)OC)O
• InChI: InChI=1S/C21H24O6/c1-24-18-7-5-13(11-20(18)26-3)8-15-12-27-21(23)16(15)9-14-4-6-17(22)19(10-14)25-2/h4-7,10-11,15-16,22H,8-9,12H2,1-3H3/t15-,16+/m0/s1
• InChIKey: NQWVSMVXKMHKTF-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
• IUPAC传统名: (-)-arctigenin

登记号

• PubChem SID: 164279908
• PubChem CID: 64981

理论计算性质

• Acid pKa: 9.945546
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4376612
• LogD (pH = 7.4): 3.4364498
• Log P: 3.4376767
• 摩尔折射率: 100.1167 cm^3
• 极化性: 39.182285 Å^3
• 极化表面积: 74.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Genuine Natural Compounds