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

• ChemBase编号: 215896
• 分子式: C21H25NO7S
• 平均质量: 435.4907
• 单一同位素质量: 435.13517315
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)N[C@H](C(=O)O)CSC
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2
• InChI: InChI=1S/C21H25NO7S/c1-11-7-17(24)28-19-12-5-6-21(2,3)29-14(12)8-15(18(11)19)27-9-16(23)22-13(10-30-4)20(25)26/h7-8,13H,5-6,9-10H2,1-4H3,(H,22,23)(H,25,26)/t13-/m0/s1
• InChIKey: VBSMQFULBREILW-ZDUSSCGKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164271806
• PubChem CID: 16406415

理论计算性质

• Acid pKa: 2.9931781
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.14274354
• LogD (pH = 7.4): -1.1493527
• Log P: 2.326046
• 摩尔折射率: 111.4839 cm^3
• 极化性: 43.224907 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