3-{2,7-dimethyl-5-oxo-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}propanoic acid

• ChemBase编号: 59752
• 分子式: C20H20O5
• 平均质量: 340.3698
• 单一同位素质量: 340.13107374
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)O)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: OC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2
• InChI: InChI=1S/C20H20O5/c1-10-12(7-8-17(21)22)20(23)25-18-11(2)19-15(9-14(10)18)13-5-3-4-6-16(13)24-19/h9H,3-8H2,1-2H3,(H,21,22)
• InChIKey: LTNQBFQMHGWUED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2,7-dimethyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}propanoic acid; 3-{2,7-dimethyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}propanoic acid
• IUPAC传统名: 3-{2,7-dimethyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}propanoic acid; 3-{2,7-dimethyl-5-oxo-4,17-dioxatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-1(10),2,6,8,11(16)-pentaen-6-yl}propanoic acid
• 别名: 3-(4,11-Dimethyl-2-oxo-6,7,8,9-tetrahydro-2H-[1]-benzofuro[3,2-g]chromen-3-yl)propanoic acid

登记号

• MDL号: MFCD03853835
• PubChem SID: 162064515
• PubChem CID: 907635

理论计算性质

• Acid pKa: 4.389475
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7947898
• LogD (pH = 7.4): 1.0399988
• Log P: 3.9360929
• 摩尔折射率: 92.4511 cm^3
• 极化性: 36.19954 Å^3
• 极化表面积: 76.74 Å^2
• 可自由旋转的化学键: 3
• 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