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

• ChemBase编号: 198225
• 分子式: C18H18O3
• 平均质量: 282.33372
• 单一同位素质量: 282.12559444
• SMILES: c1(c2c(oc(=O)c1CC)cc1c(c3c(o1)CCCC3)c2)C
• Canonical SMILES: CCc1c(=O)oc2c(c1C)cc1c(c2)oc2c1CCCC2
• InChI: InChI=1S/C18H18O3/c1-3-11-10(2)13-8-14-12-6-4-5-7-15(12)20-17(14)9-16(13)21-18(11)19/h8-9H,3-7H2,1-2H3
• InChIKey: KPECXHAWUBKYAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-7-methyl-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-7-methyl-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: 164254135
• PubChem CID: 907683

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.2983446
• LogD (pH = 7.4): 4.2983446
• Log P: 4.2983446
• 摩尔折射率: 81.1435 cm^3
• 极化性: 32.083736 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