5-methyl-4-[({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)methyl]furan-2-carboxylic acid

• ChemBase编号: 187767
• 分子式: C20H18O6
• 平均质量: 354.35332
• 单一同位素质量: 354.1103383
• SMILES: c1(=O)c2c(c3c(o1)cc(OCc1cc(oc1C)C(=O)O)cc3)CCCC2
• Canonical SMILES: Cc1oc(cc1COc1ccc2c(c1)oc(=O)c1c2CCCC1)C(=O)O
• InChI: InChI=1S/C20H18O6/c1-11-12(8-18(25-11)19(21)22)10-24-13-6-7-15-14-4-2-3-5-16(14)20(23)26-17(15)9-13/h6-9H,2-5,10H2,1H3,(H,21,22)
• InChIKey: MYLCYXOJPQFBAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-[({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)methyl]furan-2-carboxylic acid
• IUPAC传统名: 5-methyl-4-[({6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)methyl]furan-2-carboxylic acid

登记号

• PubChem SID: 164243677
• PubChem CID: 1320241

理论计算性质

• Acid pKa: 3.1544893
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0679836
• LogD (pH = 7.4): -0.0652015
• Log P: 3.387909
• 摩尔折射率: 93.4601 cm^3
• 极化性: 35.461044 Å^3
• 极化表面积: 85.97 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: Rare Derivatives of Natural Compounds