18-methoxy-10,14-dioxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4(9),11,16,18,20-heptaen-15-one

• ChemBase编号: 193903
• 分子式: C20H16O4
• 平均质量: 320.33864
• 单一同位素质量: 320.10485899
• SMILES: c1(=O)c2c(c3c(o1)cc1c(c4c(o1)CCCC4)c3)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)oc1c2cc2c(c1)oc1c2CCCC1
• InChI: InChI=1S/C20H16O4/c1-22-11-6-7-12-14-9-15-13-4-2-3-5-17(13)23-18(15)10-19(14)24-20(21)16(12)8-11/h6-10H,2-5H2,1H3
• InChIKey: PMPBOKUBDLDVPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 18-methoxy-10,14-dioxapentacyclo[11.8.0.0^3,^1^1.0^4,^9.0^1^6,^2^1]henicosa-1(13),2,4(9),11,16,18,20-heptaen-15-one
• IUPAC传统名: 18-methoxy-10,14-dioxapentacyclo[11.8.0.0^3,^1^1.0^4,^9.0^1^6,^2^1]henicosa-1(13),2,4(9),11,16,18,20-heptaen-15-one

登记号

• PubChem SID: 164249813
• PubChem CID: 906647

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.1431274
• LogD (pH = 7.4): 4.1431274
• Log P: 4.1431274
• 摩尔折射率: 89.7571 cm^3
• 极化性: 36.498795 Å^3
• 极化表面积: 48.67 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds