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

• ChemBase编号: 190276
• 分子式: C26H36O7
• 平均质量: 460.55984
• 单一同位素质量: 460.24610349
• SMILES: [C@H]12[C@H](O[C@@H]([C@@H]1OCc1ccc(cc1)OC)C1OC3(OC1)CCCCC3)OC1(O2)CCCCC1
• Canonical SMILES: COc1ccc(cc1)CO[C@@H]1[C@H]2OC3(O[C@H]2O[C@@H]1C1COC2(O1)CCCCC2)CCCCC3
• InChI: InChI=1S/C26H36O7/c1-27-19-10-8-18(9-11-19)16-28-22-21(20-17-29-25(31-20)12-4-2-5-13-25)30-24-23(22)32-26(33-24)14-6-3-7-15-26/h8-11,20-24H,2-7,12-17H2,1H3/t20?,21-,22+,23-,24-/m1/s1
• InChIKey: HPCBVOSHAUBAEC-VIUFCWKLSA-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-methoxyphenyl)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-methoxyphenyl)methoxy]-tetrahydrospiro[cyclohexane-1,2'-furo[2,3-d][1,3]dioxole]

登记号

• PubChem SID: 164246186
• PubChem CID: 16397483

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 5.1914163
• LogD (pH = 7.4): 5.1914163
• Log P: 5.1914163
• 摩尔折射率: 119.6372 cm^3
• 极化性: 48.38125 Å^3
• 极化表面积: 64.61 Å^2
• 可自由旋转的化学键: 5
• 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