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

• ChemBase编号: 186433
• 分子式: C20H32O6
• 平均质量: 368.46448
• 单一同位素质量: 368.21988874
• SMILES: [C@H]12[C@H](O[C@@H]([C@@H]1OCC)C1OC3(OC1)CCCCC3)OC1(O2)CCCCC1
• Canonical SMILES: CCO[C@H]1[C@H](O[C@H]2[C@@H]1OC1(O2)CCCCC1)C1COC2(O1)CCCCC2
• InChI: InChI=1S/C20H32O6/c1-2-21-16-15(14-13-22-19(24-14)9-5-3-6-10-19)23-18-17(16)25-20(26-18)11-7-4-8-12-20/h14-18H,2-13H2,1H3/t14?,15-,16+,17-,18-/m1/s1
• InChIKey: XGPPFGCXWBDLEJ-PYWTVGQWSA-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'-ethoxy-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'-ethoxy-tetrahydrospiro[cyclohexane-1,2'-furo[2,3-d][1,3]dioxole]

登记号

• PubChem SID: 164242343
• PubChem CID: 16396582

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.9814224
• LogD (pH = 7.4): 3.9814224
• Log P: 3.9814224
• 摩尔折射率: 93.31 cm^3
• 极化性: 38.137886 Å^3
• 极化表面积: 55.38 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