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

• ChemBase编号: 189831
• 分子式: C29H42O7
• 平均质量: 502.63958
• 单一同位素质量: 502.29305368
• SMILES: [C@H]12[C@H](O[C@@H]([C@@H]1OCc1ccc(OCC(C)C)cc1)C1OC3(OC1)CCCCC3)OC1(O2)CCCCC1
• Canonical SMILES: CC(COc1ccc(cc1)CO[C@@H]1[C@H]2OC3(O[C@H]2O[C@@H]1C1COC2(O1)CCCCC2)CCCCC3)C
• InChI: InChI=1S/C29H42O7/c1-20(2)17-30-22-11-9-21(10-12-22)18-31-25-24(23-19-32-28(34-23)13-5-3-6-14-28)33-27-26(25)35-29(36-27)15-7-4-8-16-29/h9-12,20,23-27H,3-8,13-19H2,1-2H3/t23?,24-,25+,26-,27-/m1/s1
• InChIKey: QZXRMSYEFFSAJO-BBGUVUNVSA-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-(2-methylpropoxy)phenyl]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-(2-methylpropoxy)phenyl]methoxy}-tetrahydrospiro[cyclohexane-1,2'-furo[2,3-d][1,3]dioxole]

登记号

• PubChem SID: 164245741
• PubChem CID: 16397364

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 6.4357195
• LogD (pH = 7.4): 6.4357195
• Log P: 6.4357195
• 摩尔折射率: 133.3814 cm^3
• 极化性: 53.889225 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