13,15-dibromo-7-(2-methoxyphenyl)-4,7-dimethyl-3,11-dioxatetracyclo[8.7.0.02,6.012,17]heptadeca-1(10),2(6),4,12,14,16-hexaene

• ChemBase编号: 187164
• 分子式: C24H20Br2O3
• 平均质量: 516.2218
• 单一同位素质量: 513.9779185
• SMILES: c12c3c(oc4c3cc(cc4Br)Br)CCC(c1cc(o2)C)(c1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1C1(C)CCc2c(c3c1cc(o3)C)c1c(o2)c(Br)cc(c1)Br
• InChI: InChI=1S/C24H20Br2O3/c1-13-10-17-23(28-13)21-15-11-14(25)12-18(26)22(15)29-20(21)8-9-24(17,2)16-6-4-5-7-19(16)27-3/h4-7,10-12H,8-9H2,1-3H3
• InChIKey: SUJZEOWVEBSTQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13,15-dibromo-7-(2-methoxyphenyl)-4,7-dimethyl-3,11-dioxatetracyclo[8.7.0.0^2,^6.0^1^2,^1^7]heptadeca-1(10),2(6),4,12,14,16-hexaene
• IUPAC传统名: 13,15-dibromo-7-(2-methoxyphenyl)-4,7-dimethyl-3,11-dioxatetracyclo[8.7.0.0^2,^6.0^1^2,^1^7]heptadeca-1(10),2(6),4,12,14,16-hexaene

登记号

• PubChem SID: 164243074
• PubChem CID: 2751471

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 6.9118857
• LogD (pH = 7.4): 6.9118857
• Log P: 6.9118857
• 摩尔折射率: 131.8105 cm^3
• 极化性: 48.307194 Å^3
• 极化表面积: 35.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds