2-(2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamido)hexanoic acid

• ChemBase编号: 219820
• 分子式: C23H29NO6
• 平均质量: 415.47946
• 单一同位素质量: 415.19948765
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)NC(C(=O)O)CCCC
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C
• InChI: InChI=1S/C23H29NO6/c1-5-6-7-17(21(26)27)24-20(25)11-16-13(2)15-10-14-8-9-23(3,4)30-18(14)12-19(15)29-22(16)28/h10,12,17H,5-9,11H2,1-4H3,(H,24,25)(H,26,27)
• InChIKey: PPYMCDPMMWYNEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamido)hexanoic acid
• IUPAC传统名: 2-(2-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}acetamido)hexanoic acid

登记号

• PubChem SID: 164275730
• PubChem CID: 17571705

理论计算性质

• Acid pKa: 3.5258844
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5349321
• LogD (pH = 7.4): 0.13421702
• Log P: 3.50171
• 摩尔折射率: 110.9083 cm^3
• 极化性: 43.108818 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 7
• 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