6,14-dihydroxy-10-oxo-12-(2-oxoheptyl)-4-pentyl-2,9-dioxatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene-5-carboxylic acid

• ChemBase编号: 188874
• 分子式: C26H30O8
• 平均质量: 470.5116
• 单一同位素质量: 470.19406792
• SMILES: C1(=O)c2c(Oc3c(c(c(cc3O1)O)C(=O)O)CCCCC)cc(cc2CC(=O)CCCCC)O
• Canonical SMILES: CCCCCC(=O)Cc1cc(O)cc2c1C(=O)Oc1c(O2)c(CCCCC)c(c(c1)O)C(=O)O
• InChI: InChI=1S/C26H30O8/c1-3-5-7-9-16(27)11-15-12-17(28)13-20-22(15)26(32)34-21-14-19(29)23(25(30)31)18(24(21)33-20)10-8-6-4-2/h12-14,28-29H,3-11H2,1-2H3,(H,30,31)
• InChIKey: KVTYWHGIZSCFLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,14-dihydroxy-10-oxo-12-(2-oxoheptyl)-4-pentyl-2,9-dioxatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaene-5-carboxylic acid
• IUPAC传统名: 6,14-dihydroxy-10-oxo-12-(2-oxoheptyl)-4-pentyl-2,9-dioxatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaene-5-carboxylic acid

登记号

• PubChem SID: 164244784
• PubChem CID: 65751

理论计算性质

• Acid pKa: 2.566754
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 4.1185484
• LogD (pH = 7.4): 3.3563042
• Log P: 6.955487
• 摩尔折射率: 125.9955 cm^3
• 极化性: 48.169712 Å^3
• 极化表面积: 130.36 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Genuine Natural Compounds