6-ethyl-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: 195734
• 分子式: C19H20O3
• 平均质量: 296.3603
• 单一同位素质量: 296.1412445
• SMILES: c12c(c(c(c(=O)o1)CC)C)cc1c(oc3c1CCCC3)c2C
• Canonical SMILES: CCc1c(=O)oc2c(c1C)cc1c(c2C)oc2c1CCCC2
• InChI: InChI=1S/C19H20O3/c1-4-12-10(2)14-9-15-13-7-5-6-8-16(13)21-18(15)11(3)17(14)22-19(12)20/h9H,4-8H2,1-3H3
• InChIKey: UIVGTALSDXEIPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-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-ethyl-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: 164251644
• PubChem CID: 907222

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.811766
• LogD (pH = 7.4): 4.811766
• Log P: 4.811766
• 摩尔折射率: 86.1847 cm^3
• 极化性: 33.851078 Å^3
• 极化表面积: 39.44 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