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

• ChemBase编号: 219372
• 分子式: C21H25NO7
• 平均质量: 403.4257
• 单一同位素质量: 403.16310215
• SMILES: c1(c2c(oc(=O)c1CC(=O)N[C@H](C(=O)O)C)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)N[C@H](C(=O)O)C)c(=O)o2
• InChI: InChI=1S/C21H25NO7/c1-10-13(8-16(23)22-11(2)19(24)25)20(26)28-18-12-6-7-21(3,4)29-14(12)9-15(27-5)17(10)18/h9,11H,6-8H2,1-5H3,(H,22,23)(H,24,25)/t11-/m0/s1
• InChIKey: MWLZBPRTRQGZCY-NSHDSACASA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164275282
• PubChem CID: 16409277

理论计算性质

• Acid pKa: 3.0598443
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.47536156
• LogD (pH = 7.4): -1.5346636
• Log P: 1.9323789
• 摩尔折射率: 103.6455 cm^3
• 极化性: 40.159557 Å^3
• 极化表面积: 111.16 Å^2
• 可自由旋转的化学键: 5
• 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