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

• ChemBase编号: 216377
• 分子式: C26H27NO7
• 平均质量: 465.49508
• 单一同位素质量: 465.17875221
• SMILES: c12c(oc(=O)c(c1C)C)c1c(cc2OCC(=O)N[C@@H](C(=O)O)c2ccccc2)OC(CC1)(C)C
• Canonical SMILES: O=C(N[C@H](c1ccccc1)C(=O)O)COc1cc2OC(C)(C)CCc2c2c1c(C)c(c(=O)o2)C
• InChI: InChI=1S/C26H27NO7/c1-14-15(2)25(31)33-23-17-10-11-26(3,4)34-18(17)12-19(21(14)23)32-13-20(28)27-22(24(29)30)16-8-6-5-7-9-16/h5-9,12,22H,10-11,13H2,1-4H3,(H,27,28)(H,29,30)/t22-/m1/s1
• InChIKey: NOHZAMDNJBVHTA-JOCHJYFZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272287
• PubChem CID: 16406741

理论计算性质

• Acid pKa: 3.00743
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1979007
• LogD (pH = 7.4): 0.17999132
• Log P: 3.6537006
• 摩尔折射率: 123.3277 cm^3
• 极化性: 47.855183 Å^3
• 极化表面积: 111.16 Å^2
• 可自由旋转的化学键: 6
• 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