6-(2-hydroxyethyl)-2,5,7-trimethyl-2,3-dihydro-1H-inden-1-one

• ChemBase编号: 177106
• 分子式: C14H18O2
• 平均质量: 218.29152
• 单一同位素质量: 218.13067982
• SMILES: c1(c(cc2c(c1C)C(=O)C(C2)C)C)CCO
• Canonical SMILES: OCCc1c(C)cc2c(c1C)C(=O)C(C2)C
• InChI: InChI=1S/C14H18O2/c1-8-6-11-7-9(2)14(16)13(11)10(3)12(8)4-5-15/h6,9,15H,4-5,7H2,1-3H3
• InChIKey: SJNCSXMTBXDZQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-hydroxyethyl)-2,5,7-trimethyl-2,3-dihydro-1H-inden-1-one
• IUPAC传统名: 6-(2-hydroxyethyl)-2,5,7-trimethyl-2,3-dihydroinden-1-one
• 别名: (±)-2,3-Dihydro-6-(2-hydroxyethyl)-2,5,7-trimethyl-1H-inden-1-one; (±)-Pterosin B; Pterosine B; rac Pterosin B

登记号

• CAS号: 60657-37-6
• PubChem SID: 164233016
• PubChem CID: 5320780

理论计算性质

• Acid pKa: 15.85097
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9276965
• LogD (pH = 7.4): 2.9276965
• Log P: 2.9276965
• 摩尔折射率: 65.9535 cm^3
• 极化性: 24.765804 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - P840105

A pterosin derivative and related compound of the Ptaquiloside, a sesquiterpenoid carcinogen from bracken fern, used in the detection of this pollutant.

参考文献

• Bonadies, F. et al.: Rapid Comm. Mass Spec., 18, 824 (2004)