6-hexyl-2,7-dimethyl-4,17-dioxatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,6,8,11(16)-pentaen-5-one

• ChemBase编号: 197277
• 分子式: C23H28O3
• 平均质量: 352.46662
• 单一同位素质量: 352.20384476
• SMILES: c12c(c(c(c(=O)o1)CCCCCC)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2
• InChI: InChI=1S/C23H28O3/c1-4-5-6-7-10-16-14(2)18-13-19-17-11-8-9-12-20(17)25-22(19)15(3)21(18)26-23(16)24/h13H,4-12H2,1-3H3
• InChIKey: IUDQUURXGVJJRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-hexyl-2,7-dimethyl-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-5-one
• IUPAC传统名: 6-hexyl-2,7-dimethyl-4,17-dioxatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),2,6,8,11(16)-pentaen-5-one

登记号

• PubChem SID: 164253187
• PubChem CID: 1750786

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 6.5900407
• LogD (pH = 7.4): 6.5900407
• Log P: 6.5900407
• 摩尔折射率: 104.5887 cm^3
• 极化性: 41.230972 Å^3
• 极化表面积: 39.44 Å^2
• 可自由旋转的化学键: 5
• 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