(1r,4r)-4-{[2-({4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]methyl}cyclohexane-1-carboxylic acid

• ChemBase编号: 216330
• 分子式: C25H31NO7
• 平均质量: 457.51614
• 单一同位素质量: 457.21005234
• SMILES: c12c(c(cc(=O)o2)C)c(cc2c1CCC(O2)(C)C)OCC(=O)NC[C@H]1CC[C@H](C(=O)O)CC1
• Canonical SMILES: O=C(COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2)NC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C25H31NO7/c1-14-10-21(28)32-23-17-8-9-25(2,3)33-18(17)11-19(22(14)23)31-13-20(27)26-12-15-4-6-16(7-5-15)24(29)30/h10-11,15-16H,4-9,12-13H2,1-3H3,(H,26,27)(H,29,30)/t15-,16-
• InChIKey: MYFWYMUMGWMICB-WKILWMFISA-N

名称和登记号

名称

• IUPAC标准名: (1r,4r)-4-{[2-({4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]methyl}cyclohexane-1-carboxylic acid
• IUPAC传统名: (1r,4r)-4-{[2-({4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamido]methyl}cyclohexane-1-carboxylic acid

登记号

• PubChem SID: 164272240
• PubChem CID: 16406713

理论计算性质

• Acid pKa: 4.329892
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9841467
• LogD (pH = 7.4): 0.23973559
• Log P: 3.1807652
• 摩尔折射率: 120.513 cm^3
• 极化性: 46.768276 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