2-[4-(hexyloxy)phenoxy]-6-(iodomethyl)oxane-3,4,5-triol

• ChemBase编号: 184493
• 分子式: C18H27IO6
• 平均质量: 466.30785
• 单一同位素质量: 466.08523658
• SMILES: C1(C(C(C(C(O1)CI)O)O)O)Oc1ccc(cc1)OCCCCCC
• Canonical SMILES: CCCCCCOc1ccc(cc1)OC1OC(CI)C(C(C1O)O)O
• InChI: InChI=1S/C18H27IO6/c1-2-3-4-5-10-23-12-6-8-13(9-7-12)24-18-17(22)16(21)15(20)14(11-19)25-18/h6-9,14-18,20-22H,2-5,10-11H2,1H3
• InChIKey: QBKXBZAHQVZCMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(hexyloxy)phenoxy]-6-(iodomethyl)oxane-3,4,5-triol
• IUPAC传统名: 2-[4-(hexyloxy)phenoxy]-6-(iodomethyl)oxane-3,4,5-triol

登记号

• PubChem SID: 164240403
• PubChem CID: 5124464

理论计算性质

• Acid pKa: 12.208943
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 3.2714348
• LogD (pH = 7.4): 3.271428
• Log P: 3.2714348
• 摩尔折射率: 101.1593 cm^3
• 极化性: 40.68957 Å^3
• 极化表面积: 88.38 Å^2
• 可自由旋转的化学键: 9
• 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