2-({8,8-dimethyl-2-oxo-4-propyl-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetic acid

• ChemBase编号: 216742
• 分子式: C19H22O6
• 平均质量: 346.37438
• 单一同位素质量: 346.14163842
• SMILES: c12c(c(cc(=O)o2)CCC)c(cc2c1CCC(O2)(C)C)OCC(=O)O
• Canonical SMILES: CCCc1cc(=O)oc2c1c(OCC(=O)O)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C19H22O6/c1-4-5-11-8-16(22)24-18-12-6-7-19(2,3)25-13(12)9-14(17(11)18)23-10-15(20)21/h8-9H,4-7,10H2,1-3H3,(H,20,21)
• InChIKey: SESLHFYVDDXKIV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272652
• PubChem CID: 8016316

理论计算性质

• Acid pKa: 3.5090942
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3332114
• LogD (pH = 7.4): -0.056508332
• Log P: 3.3161411
• 摩尔折射率: 91.0112 cm^3
• 极化性: 35.222427 Å^3
• 极化表面积: 82.06 Å^2
• 可自由旋转的化学键: 5
• 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