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

• ChemBase编号: 190348
• 分子式: C27H38O7
• 平均质量: 474.58642
• 单一同位素质量: 474.26175356
• SMILES: [C@H]12[C@H](O[C@@H]([C@@H]1OCc1ccc(cc1)OCC)C1OC3(OC1)CCCCC3)OC1(O2)CCCCC1
• Canonical SMILES: CCOc1ccc(cc1)CO[C@@H]1[C@H]2OC3(O[C@H]2O[C@@H]1C1COC2(O1)CCCCC2)CCCCC3
• InChI: InChI=1S/C27H38O7/c1-2-28-20-11-9-19(10-12-20)17-29-23-22(21-18-30-26(32-21)13-5-3-6-14-26)31-25-24(23)33-27(34-25)15-7-4-8-16-27/h9-12,21-25H,2-8,13-18H2,1H3/t21?,22-,23+,24-,25-/m1/s1
• InChIKey: XUIUVPHHFKBKNF-WNMCAHLPSA-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-ethoxyphenyl)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-ethoxyphenyl)methoxy]-tetrahydrospiro[cyclohexane-1,2'-furo[2,3-d][1,3]dioxole]

登记号

• PubChem SID: 164246258
• PubChem CID: 16397503

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 5.5482244
• LogD (pH = 7.4): 5.5482244
• Log P: 5.5482244
• 摩尔折射率: 124.3858 cm^3
• 极化性: 50.216457 Å^3
• 极化表面积: 64.61 Å^2
• 可自由旋转的化学键: 6
• 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