3,9-bis(2,4,6-trimethylcyclohex-3-en-1-yl)-2,4,8,10-tetraoxaspiro[5.5]undecane

• ChemBase编号: 181353
• 分子式: C25H40O4
• 平均质量: 404.5827
• 单一同位素质量: 404.29265976
• SMILES: C1(C=C(CC(C1C1OC[C@]2(CO1)COC(C1C(C=C(CC1C)C)C)OC2)C)C)C
• Canonical SMILES: CC1=CC(C(C(C1)C)C1OC[C@]2(CO1)COC(OC2)C1C(C)CC(=CC1C)C)C
• InChI: InChI=1S/C25H40O4/c1-15-7-17(3)21(18(4)8-15)23-26-11-25(12-27-23)13-28-24(29-14-25)22-19(5)9-16(2)10-20(22)6/h7,9,17-24H,8,10-14H2,1-6H3/t17?,18?,19?,20?,21?,22?,23?,24?,25-
• InChIKey: JLEHIYGUDHRGOJ-GIGXBIJSSA-N

名称和登记号

名称

• IUPAC标准名: 3,9-bis(2,4,6-trimethylcyclohex-3-en-1-yl)-2,4,8,10-tetraoxaspiro[5.5]undecane
• IUPAC传统名: 3,9-bis(2,4,6-trimethylcyclohex-3-en-1-yl)-2,4,8,10-tetraoxaspiro[5.5]undecane

登记号

• PubChem SID: 164237263
• PubChem CID: 3115193

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.0534463
• LogD (pH = 7.4): 5.0534463
• Log P: 5.0534463
• 摩尔折射率: 116.8617 cm^3
• 极化性: 46.143555 Å^3
• 极化表面积: 36.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds