3,15-dihydroxy-16,17-dimethoxytricyclo[12.3.1.12,6]nonadeca-1(17),2(19),3,5,14(18),15-hexaen-9-one

• ChemBase编号: 305414
• 分子式: C21H24O5
• 平均质量: 356.41226
• 单一同位素质量: 356.16237387
• SMILES: c12c3cc(ccc3O)CCC(=O)CCCCc(c(c(c1OC)OC)O)c2
• Canonical SMILES: COc1c2cc(c(c1OC)O)CCCCC(=O)CCc1cc2c(O)cc1
• InChI: InChI=1S/C21H24O5/c1-25-20-17-12-14(19(24)21(20)26-2)5-3-4-6-15(22)9-7-13-8-10-18(23)16(17)11-13/h8,10-12,23-24H,3-7,9H2,1-2H3
• InChIKey: ZTSNTUQTNQSIDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,15-dihydroxy-16,17-dimethoxytricyclo[12.3.1.1^2,^6]nonadeca-1(17),2(19),3,5,14(18),15-hexaen-9-one
• IUPAC传统名: 3,15-dihydroxy-16,17-dimethoxytricyclo[12.3.1.1^2,^6]nonadeca-1(17),2(19),3,5,14(18),15-hexaen-9-one
• 别名: Myricanone

登记号

• CAS号: 32492-74-3

理论计算性质

• Acid pKa: 8.980232
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.304598
• LogD (pH = 7.4): 4.2935286
• Log P: 4.3047404
• 摩尔折射率: 100.009 cm^3
• 极化性: 39.67568 Å^3
• 极化表面积: 75.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder

产品相关信息

• 纯度: 96.0