3-[(1s,8s)-8-methyl-15,16-dioxatetracyclo[6.6.2.0^{2,7}.0^{9,14}]hexadeca-2,4,6,9,11,13-hexaen-1-yl]propanoic acid

• ChemBase编号: 5955
• 分子式: C18H16O4
• 平均质量: 296.31724
• 单一同位素质量: 296.10485899
• SMILES: c1c2c(ccc1)[C@@]1(C)OO[C@]2(CCC(=O)O)c2ccccc12
• Canonical SMILES: OC(=O)CC[C@]12OO[C@](c3c1cccc3)(c1c2cccc1)C
• InChI: InChI=1S/C18H16O4/c1-17-12-6-2-4-8-14(12)18(22-21-17,11-10-16(19)20)15-9-5-3-7-13(15)17/h2-9H,10-11H2,1H3,(H,19,20)/t17-,18+
• InChIKey: IOWYALZFEJOVHO-HDICACEKSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1s,8s)-8-methyl-15,16-dioxatetracyclo[6.6.2.0^{2,7}.0^{9,14}]hexadeca-2,4,6,9,11,13-hexaen-1-yl]propanoic acid
• IUPAC传统名: 3-[(1s,8s)-8-methyl-15,16-dioxatetracyclo[6.6.2.0^{2,7}.0^{9,14}]hexadeca-2,4,6,9,11,13-hexaen-1-yl]propanoic acid
• 别名: [2'-CARBOXYLETHYL]-10-METHYL-ANTHRACENE ENDOPEROXIDE

登记号

• PubChem SID: 160969380; 99444803
• PubChem CID: 446966

理论计算性质

JChem

• Acid pKa: 4.117314
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9129877
• LogD (pH = 7.4): 0.22224197
• Log P: 3.3102174
• 摩尔折射率: 80.2374 cm^3
• 极化性: 31.382847 Å^3
• 极化表面积: 55.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.67
• LOG S: -4.31
• 溶解度: 1.44e-02 g/l

详细说明

DrugBank - DB08332

Drug information: experimental