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

• ChemBase编号: 119805
• 分子式: C24H24O6
• 平均质量: 408.44376
• 单一同位素质量: 408.15728849
• SMILES: c1(c2c(oc(=O)c1Cc1ccccc1)c1c(cc2OCC(=O)O)OC(CC1)(C)C)C
• Canonical SMILES: OC(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)c(Cc1ccccc1)c(=O)o2
• InChI: InChI=1S/C24H24O6/c1-14-17(11-15-7-5-4-6-8-15)23(27)29-22-16-9-10-24(2,3)30-18(16)12-19(21(14)22)28-13-20(25)26/h4-8,12H,9-11,13H2,1-3H3,(H,25,26)
• InChIKey: WMISHHFZYXLWNF-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162107924
• PubChem CID: 16407618

理论计算性质

• Acid pKa: 3.3985865
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3120015
• LogD (pH = 7.4): 0.9976545
• Log P: 4.400927
• 摩尔折射率: 110.8623 cm^3
• 极化性: 42.93749 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