ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl]-3-[4-(octyloxy)phenyl]propanoate

• ChemBase编号: 225546
• 分子式: C25H34O7
• 平均质量: 446.53326
• 单一同位素质量: 446.23045343
• SMILES: c1(c(c(=O)cc(o1)CO)O)C(CC(=O)OCC)c1ccc(cc1)OCCCCCCCC
• Canonical SMILES: CCCCCCCCOc1ccc(cc1)C(c1oc(CO)cc(=O)c1O)CC(=O)OCC
• InChI: InChI=1S/C25H34O7/c1-3-5-6-7-8-9-14-31-19-12-10-18(11-13-19)21(16-23(28)30-4-2)25-24(29)22(27)15-20(17-26)32-25/h10-13,15,21,26,29H,3-9,14,16-17H2,1-2H3
• InChIKey: CRYMJFVJUIXMMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxo-4H-pyran-2-yl]-3-[4-(octyloxy)phenyl]propanoate
• IUPAC传统名: ethyl 3-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]-3-[4-(octyloxy)phenyl]propanoate

登记号

• PubChem SID: 164281456
• PubChem CID: 71753334

理论计算性质

• Acid pKa: 9.018208
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 4.2942896
• LogD (pH = 7.4): 4.284087
• Log P: 4.294421
• 摩尔折射率: 124.7003 cm^3
• 极化性: 47.569065 Å^3
• 极化表面积: 102.29 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds