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

• ChemBase编号: 201198
• 分子式: C25H40O4
• 平均质量: 404.5827
• 单一同位素质量: 404.29265976
• SMILES: [C@@]1(C2(C(C(C1)CC2)(C)C)C)(C#CC(OOC(CCC)(C)C)(C)C)OC(=O)C(=C)C
• Canonical SMILES: CCCC(OOC(C#C[C@@]1(OC(=O)C(=C)C)CC2C(C1(C)CC2)(C)C)(C)C)(C)C
• InChI: InChI=1S/C25H40O4/c1-11-13-21(4,5)28-29-22(6,7)15-16-25(27-20(26)18(2)3)17-19-12-14-24(25,10)23(19,8)9/h19H,2,11-14,17H2,1,3-10H3/t19?,24?,25-/m1/s1
• InChIKey: LTVYYZVESNBABP-GJWKQQKWSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257108
• PubChem CID: 16399800

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 7.0687695
• LogD (pH = 7.4): 7.0687695
• Log P: 7.0687695
• 摩尔折射率: 116.036 cm^3
• 极化性: 46.12532 Å^3
• 极化表面积: 44.76 Å^2
• 可自由旋转的化学键: 10
• 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