6-[2-({4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]hexanoic acid

• ChemBase编号: 215153
• 分子式: C23H29NO7
• 平均质量: 431.47886
• 单一同位素质量: 431.19440227
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)NCCCCCC(=O)O
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2)NCCCCCC(=O)O
• InChI: InChI=1S/C23H29NO7/c1-14-11-20(28)30-22-15-8-9-23(2,3)31-16(15)12-17(21(14)22)29-13-18(25)24-10-6-4-5-7-19(26)27/h11-12H,4-10,13H2,1-3H3,(H,24,25)(H,26,27)
• InChIKey: XREYPYVQKAPVLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-({4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]hexanoic acid
• IUPAC传统名: 6-[2-({4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]hexanoic acid

登记号

• PubChem SID: 164271063
• PubChem CID: 16405785

理论计算性质

• Acid pKa: 4.3719587
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5790179
• LogD (pH = 7.4): -0.17292742
• Log P: 2.736532
• 摩尔折射率: 113.2691 cm^3
• 极化性: 43.820175 Å^3
• 极化表面积: 111.16 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