(2S)-1,7,7-trimethyl-2-{3-methyl-3-[(2-methylbutan-2-yl)peroxy]but-1-yn-1-yl}bicyclo[2.2.1]heptan-2-yl 2-methylprop-2-enoate

• ChemBase编号: 182049
• 分子式: C24H38O4
• 平均质量: 390.55612
• 单一同位素质量: 390.2770097
• SMILES: [C@@]1(C2(C(C(C1)CC2)(C)C)C)(C#CC(OOC(CC)(C)C)(C)C)OC(=O)C(=C)C
• Canonical SMILES: CCC(OOC(C#C[C@@]1(OC(=O)C(=C)C)CC2C(C1(C)CC2)(C)C)(C)C)(C)C
• InChI: InChI=1S/C24H38O4/c1-11-20(4,5)27-28-21(6,7)14-15-24(26-19(25)17(2)3)16-18-12-13-23(24,10)22(18,8)9/h18H,2,11-13,16H2,1,3-10H3/t18?,23?,24-/m1/s1
• InChIKey: LSQKTLIPGPORGO-FXLJNVFASA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1,7,7-trimethyl-2-{3-methyl-3-[(2-methylbutan-2-yl)peroxy]but-1-yn-1-yl}bicyclo[2.2.1]heptan-2-yl 2-methylprop-2-enoate
• IUPAC传统名: (2S)-1,7,7-trimethyl-2-{3-methyl-3-[(2-methylbutan-2-yl)peroxy]but-1-yn-1-yl}bicyclo[2.2.1]heptan-2-yl 2-methylprop-2-enoate

登记号

• PubChem SID: 164237959
• PubChem CID: 16395345

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.624201
• LogD (pH = 7.4): 6.624201
• Log P: 6.624201
• 摩尔折射率: 111.435 cm^3
• 极化性: 44.283333 Å^3
• 极化表面积: 44.76 Å^2
• 可自由旋转的化学键: 9
• 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