(3'aR,5'R,6'S,6'aR)-5'-{1,4-dioxaspiro[4.5]decan-2-yl}-6'-(2-methylpropoxy)-tetrahydrospiro[cyclohexane-1,2'-furo[2,3-d][1,3]dioxole]

• ChemBase编号: 187122
• 分子式: C22H36O6
• 平均质量: 396.51764
• 单一同位素质量: 396.25118887
• SMILES: [C@H]12[C@H](O[C@@H]([C@@H]1OCC(C)C)C1OC3(OC1)CCCCC3)OC1(O2)CCCCC1
• Canonical SMILES: CC(CO[C@H]1[C@H](O[C@H]2[C@@H]1OC1(O2)CCCCC1)C1COC2(O1)CCCCC2)C
• InChI: InChI=1S/C22H36O6/c1-15(2)13-23-18-17(16-14-24-21(26-16)9-5-3-6-10-21)25-20-19(18)27-22(28-20)11-7-4-8-12-22/h15-20H,3-14H2,1-2H3/t16?,17-,18+,19-,20-/m1/s1
• InChIKey: DSAJOXMMUNNHIK-DGDSNLKDSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164243032
• PubChem CID: 5343333

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.868918
• LogD (pH = 7.4): 4.868918
• Log P: 4.868918
• 摩尔折射率: 102.3056 cm^3
• 极化性: 41.80352 Å^3
• 极化表面积: 55.38 Å^2
• 可自由旋转的化学键: 4
• 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