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

• ChemBase编号: 224843
• 分子式: C24H31NO7
• 平均质量: 445.50544
• 单一同位素质量: 445.21005234
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)N[C@H](C(=O)OC)CC(C)C
• Canonical SMILES: COC(=O)[C@@H](NC(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2)CC(C)C
• InChI: InChI=1S/C24H31NO7/c1-13(2)9-16(23(28)29-6)25-19(26)12-30-18-11-17-15(7-8-24(4,5)32-17)22-21(18)14(3)10-20(27)31-22/h10-11,13,16H,7-9,12H2,1-6H3,(H,25,26)/t16-/m0/s1
• InChIKey: KAZHXVNHEGLXAT-INIZCTEOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280753
• PubChem CID: 52905370

理论计算性质

• Acid pKa: 11.831678
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.290489
• LogD (pH = 7.4): 3.290475
• Log P: 3.290489
• 摩尔折射率: 117.5493 cm^3
• 极化性: 45.897835 Å^3
• 极化表面积: 100.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds