5-methyl-4-[({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)methyl]furan-2-carboxylic acid

• ChemBase编号: 187681
• 分子式: C20H18O6
• 平均质量: 354.35332
• 单一同位素质量: 354.1103383
• SMILES: c12c3c(oc(=O)c1CCC2)cc(cc3OCc1cc(oc1C)C(=O)O)C
• Canonical SMILES: Cc1cc(OCc2cc(oc2C)C(=O)O)c2c(c1)oc(=O)c1c2CCC1
• InChI: InChI=1S/C20H18O6/c1-10-6-15(24-9-12-8-17(19(21)22)25-11(12)2)18-13-4-3-5-14(13)20(23)26-16(18)7-10/h6-8H,3-5,9H2,1-2H3,(H,21,22)
• InChIKey: LRZNWIGPBKQJGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-[({7-methyl-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-9-yl}oxy)methyl]furan-2-carboxylic acid
• IUPAC传统名: 5-methyl-4-[({7-methyl-4-oxo-1H,2H,3H-cyclopenta[c]chromen-9-yl}oxy)methyl]furan-2-carboxylic acid

登记号

• PubChem SID: 164243591
• PubChem CID: 1765329

理论计算性质

• Acid pKa: 3.1544893
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1368364
• LogD (pH = 7.4): 0.0036512194
• Log P: 3.4567616
• 摩尔折射率: 93.9003 cm^3
• 极化性: 35.389038 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

• 简要说明: Rotamers
• 分类: Rare Derivatives of Natural Compounds