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

• ChemBase编号: 189868
• 分子式: C28H40O7
• 平均质量: 488.613
• 单一同位素质量: 488.27740362
• SMILES: [C@H]12[C@H](O[C@@H]([C@@H]1OCc1ccc(cc1)OCCC)C1OC3(OC1)CCCCC3)OC1(O2)CCCCC1
• Canonical SMILES: CCCOc1ccc(cc1)CO[C@@H]1[C@H]2OC3(O[C@H]2O[C@@H]1C1COC2(O1)CCCCC2)CCCCC3
• InChI: InChI=1S/C28H40O7/c1-2-17-29-21-11-9-20(10-12-21)18-30-24-23(22-19-31-27(33-22)13-5-3-6-14-27)32-26-25(24)34-28(35-26)15-7-4-8-16-28/h9-12,22-26H,2-8,13-19H2,1H3/t22?,23-,24+,25-,26-/m1/s1
• InChIKey: ZFKJNPPBFIGDKY-NZFACQQJSA-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'-[(4-propoxyphenyl)methoxy]-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'-[(4-propoxyphenyl)methoxy]-tetrahydrospiro[cyclohexane-1,2'-furo[2,3-d][1,3]dioxole]

登记号

• PubChem SID: 164245778
• PubChem CID: 16397375

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 6.070747
• LogD (pH = 7.4): 6.070747
• Log P: 6.070747
• 摩尔折射率: 128.9098 cm^3
• 极化性: 52.052517 Å^3
• 极化表面积: 64.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds