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

• ChemBase编号: 216320
• 分子式: C24H31NO7
• 平均质量: 445.50544
• 单一同位素质量: 445.21005234
• SMILES: c12c(oc(=O)c(c1C)C)c1c(cc2OCC(=O)N[C@H](C(=O)O)CC(C)C)OC(CC1)(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)c(c(=O)o2)C)C
• InChI: InChI=1S/C24H31NO7/c1-12(2)9-16(22(27)28)25-19(26)11-30-18-10-17-15(7-8-24(5,6)32-17)21-20(18)13(3)14(4)23(29)31-21/h10,12,16H,7-9,11H2,1-6H3,(H,25,26)(H,27,28)/t16-/m0/s1
• InChIKey: MPCYARBWROXLLB-INIZCTEOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164272230
• PubChem CID: 16406708

理论计算性质

• Acid pKa: 3.1558785
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2215182
• LogD (pH = 7.4): 0.087258644
• Log P: 3.5401454
• 摩尔折射率: 117.1373 cm^3
• 极化性: 45.651985 Å^3
• 极化表面积: 111.16 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