5'-{1,4-dioxaspiro[4.5]decan-2-yl}-tetrahydrospiro[cyclohexane-1,2'-furo[2,3-d][1,3]dioxole]-6'-yl acetate

• ChemBase编号: 191368
• 分子式: C20H30O7
• 平均质量: 382.448
• 单一同位素质量: 382.1991533
• SMILES: C12C(OC(C1OC(=O)C)C1OC3(OC1)CCCCC3)OC1(O2)CCCCC1
• Canonical SMILES: CC(=O)OC1C(OC2C1OC1(O2)CCCCC1)C1COC2(O1)CCCCC2
• InChI: InChI=1S/C20H30O7/c1-13(21)23-16-15(14-12-22-19(25-14)8-4-2-5-9-19)24-18-17(16)26-20(27-18)10-6-3-7-11-20/h14-18H,2-12H2,1H3
• InChIKey: BNYMWYFDNNGEAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5'-{1,4-dioxaspiro[4.5]decan-2-yl}-tetrahydrospiro[cyclohexane-1,2'-furo[2,3-d][1,3]dioxole]-6'-yl acetate
• IUPAC传统名: 5'-{1,4-dioxaspiro[4.5]decan-2-yl}-tetrahydrospiro[cyclohexane-1,2'-furo[2,3-d][1,3]dioxole]-6'-yl acetate

登记号

• PubChem SID: 164247278
• PubChem CID: 5134200

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.4226134
• LogD (pH = 7.4): 3.4226134
• Log P: 3.4226134
• 摩尔折射率: 92.9617 cm^3
• 极化性: 38.261593 Å^3
• 极化表面积: 72.45 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

• 分类: Rare Derivatives of Natural Compounds