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

• ChemBase编号: 190356
• 分子式: C31H46O7
• 平均质量: 530.69274
• 单一同位素质量: 530.32435381
• SMILES: [C@H]12[C@H](O[C@@H]([C@@H]1OCc1ccc(cc1)OCCCCCC)C1OC3(OC1)CCCCC3)OC1(O2)CCCCC1
• Canonical SMILES: CCCCCCOc1ccc(cc1)CO[C@@H]1[C@H]2OC3(O[C@H]2O[C@@H]1C1COC2(O1)CCCCC2)CCCCC3
• InChI: InChI=1S/C31H46O7/c1-2-3-4-11-20-32-24-14-12-23(13-15-24)21-33-27-26(25-22-34-30(36-25)16-7-5-8-17-30)35-29-28(27)37-31(38-29)18-9-6-10-19-31/h12-15,25-29H,2-11,16-22H2,1H3/t25?,26-,27+,28-,29-/m1/s1
• InChIKey: OYNNVOMIQRTYFQ-ZMYBKZTHSA-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-(hexyloxy)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-(hexyloxy)phenyl]methoxy}-tetrahydrospiro[cyclohexane-1,2'-furo[2,3-d][1,3]dioxole]

登记号

• PubChem SID: 164246266
• PubChem CID: 16397507

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 7.404453
• LogD (pH = 7.4): 7.404453
• Log P: 7.404453
• 摩尔折射率: 142.7128 cm^3
• 极化性: 57.564392 Å^3
• 极化表面积: 64.61 Å^2
• 可自由旋转的化学键: 10
• 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