2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetic acid

• ChemBase编号: 59609
• 分子式: C16H14O5
• 平均质量: 286.27936
• 单一同位素质量: 286.08412355
• SMILES: c12c(c(c(c(=O)o1)CC(=O)O)C)cc1c(c2C)occ1C
• Canonical SMILES: OC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C16H14O5/c1-7-6-20-14-9(3)15-11(4-10(7)14)8(2)12(5-13(17)18)16(19)21-15/h4,6H,5H2,1-3H3,(H,17,18)
• InChIKey: ZOOJCXUILZIBLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetic acid
• IUPAC传统名: {3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetic acid
• 别名: (3,5,9-Trimethyl-7-oxo-7H-furo[3,2-g]-chromen-6-yl)acetic acid; 2-(3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)acetic acid

登记号

• MDL号: MFCD03661961
• PubChem SID: 162064372
• PubChem CID: 906912

理论计算性质

• Acid pKa: 4.448464
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7015517
• LogD (pH = 7.4): -0.061579686
• Log P: 2.7885978
• 摩尔折射率: 75.3776 cm^3
• 极化性: 29.649143 Å^3
• 极化表面积: 76.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds