methyl 2-{9-methyl-8-oxatricyclo[8.4.0.02,7]tetradec-1(14)-en-9-yl}acetate

• ChemBase编号: 186311
• 分子式: C17H26O3
• 平均质量: 278.38654
• 单一同位素质量: 278.18819469
• SMILES: C1(OC2C(C3=CCCCC13)CCCC2)(CC(=O)OC)C
• Canonical SMILES: COC(=O)CC1(C)OC2CCCCC2C2=CCCCC12
• InChI: InChI=1S/C17H26O3/c1-17(11-16(18)19-2)14-9-5-3-7-12(14)13-8-4-6-10-15(13)20-17/h7,13-15H,3-6,8-11H2,1-2H3
• InChIKey: WNVJVFWHEQPCPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{9-methyl-8-oxatricyclo[8.4.0.0^2,^7]tetradec-1(14)-en-9-yl}acetate
• IUPAC传统名: methyl 2-{9-methyl-8-oxatricyclo[8.4.0.0^2,^7]tetradec-1(14)-en-9-yl}acetate

登记号

• PubChem SID: 164242221
• PubChem CID: 3256461

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1328862
• LogD (pH = 7.4): 3.1328862
• Log P: 3.1328862
• 摩尔折射率: 78.4992 cm^3
• 极化性: 31.068674 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Isomers (3:7)
• 分类: Rare Derivatives of Natural Compounds