4-[(2S,3R,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenol

• ChemBase编号: 128022
• 分子式: C20H24O6
• 平均质量: 360.40096
• 单一同位素质量: 360.15728849
• SMILES: COc1c(ccc(c1)C[C@H]1CO[C@@H]([C@H]1CO)c1cc(c(cc1)O)OC)O
• Canonical SMILES: OC[C@H]1[C@H](CO[C@@H]1c1ccc(c(c1)OC)O)Cc1ccc(c(c1)OC)O
• InChI: InChI=1S/C20H24O6/c1-24-18-8-12(3-5-16(18)22)7-14-11-26-20(15(14)10-21)13-4-6-17(23)19(9-13)25-2/h3-6,8-9,14-15,20-23H,7,10-11H2,1-2H3/t14-,15-,20+/m0/s1
• InChIKey: MHXCIKYXNYCMHY-AUSJPIAWSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2S,3R,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenol
• IUPAC传统名: lariciresinol
• 别名: (2S,3R,4R)-Tetrahydro-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-furanmethanol; 4-[(2S,3R,4R)-4-[(4-Hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2-methoxyphenol; NSC 329247; (+)-Lariciresinol; Lariciresinol; Lariciresinol

登记号

• CAS号: 27003-73-2
• MDL号: MFCD07784476
• Beilstein号: 4560057
• PubChem SID: 162222338
• PubChem CID: 332427
• CHEMBL: 518421
• 维基百科标题: Lariciresinol

理论计算性质

• Acid pKa: 9.7513
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.3052862
• LogD (pH = 7.4): 2.3033912
• Log P: 2.3053102
• 摩尔折射率: 97.1936 cm^3
• 极化性: 37.740433 Å^3
• 极化表面积: 88.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder

安全信息

• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N)
• 德国WGK号: 3
• 危险公开号: 50
• 安全公开号: 61
• GHS危险品标识: GHS09
• GHS警示词: Warning
• GHS危险声明: H400
• GHS警示性声明: P273

产品相关信息

• 纯度: ≥95.0% (HPLC); 98.5
• Empirical Formula (Hill Notation): C20H24O6