N-(4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl)-2-({4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide

• ChemBase编号: 218048
• 分子式: C21H25NO8S
• 平均质量: 451.4901
• 单一同位素质量: 451.13008777
• SMILES: S1(=O)(=O)CC(C(C1)O)NC(=O)COc1c2c(c3c(OC(CC3)(C)C)c1)oc(=O)cc2C
• Canonical SMILES: O=C(NC1CS(=O)(=O)CC1O)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2
• InChI: InChI=1S/C21H25NO8S/c1-11-6-18(25)29-20-12-4-5-21(2,3)30-15(12)7-16(19(11)20)28-8-17(24)22-13-9-31(26,27)10-14(13)23/h6-7,13-14,23H,4-5,8-10H2,1-3H3,(H,22,24)
• InChIKey: LHAKDFMQLWEKGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl)-2-({4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide
• IUPAC传统名: N-(4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl)-2-({4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide

登记号

• PubChem SID: 164273958
• PubChem CID: 16408030

理论计算性质

• Acid pKa: 12.234202
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.06647383
• LogD (pH = 7.4): -0.066479415
• Log P: -0.06647375
• 摩尔折射率: 109.7626 cm^3
• 极化性: 43.77296 Å^3
• 极化表面积: 128.23 Å^2
• 可自由旋转的化学键: 4
• 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