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

• ChemBase编号: 194977
• 分子式: C18H16O5
• 平均质量: 312.31664
• 单一同位素质量: 312.09977361
• SMILES: c1(c(c2c(oc1=O)cc1c(c3c(o1)CCCC3)c2)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2
• InChI: InChI=1S/C18H16O5/c1-9-11-6-13-10-4-2-3-5-14(10)22-16(13)8-15(11)23-18(21)12(9)7-17(19)20/h6,8H,2-5,7H2,1H3,(H,19,20)
• InChIKey: JGPAHLCOHGAHAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{7-methyl-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}acetic acid
• IUPAC传统名: {7-methyl-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}acetic acid

登记号

• PubChem SID: 164250887
• PubChem CID: 907033

理论计算性质

• Acid pKa: 4.1867723
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6468902
• LogD (pH = 7.4): -0.06431062
• Log P: 2.978103
• 摩尔折射率: 82.8089 cm^3
• 极化性: 32.59772 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

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds