4-ethyl-5-methoxy-8,8-dimethyl-2H,8H,9H,10H-pyrano[2,3-h]chromene-2,10-dione

• ChemBase编号: 209169
• 分子式: C17H18O5
• 平均质量: 302.32182
• 单一同位素质量: 302.11542368
• SMILES: c12c3c(c(cc(=O)o3)CC)c(cc1OC(CC2=O)(C)C)OC
• Canonical SMILES: COc1cc2OC(C)(C)CC(=O)c2c2c1c(CC)cc(=O)o2
• InChI: InChI=1S/C17H18O5/c1-5-9-6-13(19)21-16-14(9)11(20-4)7-12-15(16)10(18)8-17(2,3)22-12/h6-7H,5,8H2,1-4H3
• InChIKey: QYZLHFFMYNPSMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-5-methoxy-8,8-dimethyl-2H,8H,9H,10H-pyrano[2,3-h]chromene-2,10-dione
• IUPAC传统名: 4-ethyl-5-methoxy-8,8-dimethyl-9H-pyrano[2,3-h]chromene-2,10-dione

登记号

• PubChem SID: 164265079
• PubChem CID: 1785769

理论计算性质

• Acid pKa: 14.528143
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4051213
• LogD (pH = 7.4): 2.4051213
• Log P: 2.4051213
• 摩尔折射率: 80.9581 cm^3
• 极化性: 31.136044 Å^3
• 极化表面积: 61.83 Å^2
• 可自由旋转的化学键: 2
• 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