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

• ChemBase编号: 187584
• 分子式: C21H34O6
• 平均质量: 382.49106
• 单一同位素质量: 382.23553881
• SMILES: [C@H]12[C@H](O[C@@H]([C@@H]1OCCC)C1OC3(OC1)CCCCC3)OC1(O2)CCCCC1
• Canonical SMILES: CCCO[C@H]1[C@H](O[C@H]2[C@@H]1OC1(O2)CCCCC1)C1COC2(O1)CCCCC2
• InChI: InChI=1S/C21H34O6/c1-2-13-22-17-16(15-14-23-20(25-15)9-5-3-6-10-20)24-19-18(17)26-21(27-19)11-7-4-8-12-21/h15-19H,2-14H2,1H3/t15?,16-,17+,18-,19-/m1/s1
• InChIKey: RHQNYCLFCSCTDW-BMSWRWNDSA-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'-propoxy-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'-propoxy-tetrahydrospiro[cyclohexane-1,2'-furo[2,3-d][1,3]dioxole]

登记号

• PubChem SID: 164243494
• PubChem CID: 16396861

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.503945
• LogD (pH = 7.4): 4.503945
• Log P: 4.503945
• 摩尔折射率: 97.834 cm^3
• 极化性: 39.970158 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: Derivatives & analogs of Natural Compounds