(1'S,2'R,6'R,8'R,9'S)-8'-[(dodecyloxy)methyl]dispiro[cyclohexane-1,4'-[3,5,7,10,12]pentaoxatricyclo[7.3.0.02,6]dodecane-11',1''-cyclohexane]

• ChemBase编号: 186513
• 分子式: C30H52O6
• 平均质量: 508.73028
• 单一同位素质量: 508.37638938
• SMILES: [C@@H]12[C@@H]3[C@@H](OC4(O3)CCCCC4)[C@H](O[C@@H]1OC1(O2)CCCCC1)COCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCOC[C@H]1O[C@@H]2OC3(O[C@@H]2[C@@H]2[C@H]1OC1(O2)CCCCC1)CCCCC3
• InChI: InChI=1S/C30H52O6/c1-2-3-4-5-6-7-8-9-10-17-22-31-23-24-25-26(34-29(33-25)18-13-11-14-19-29)27-28(32-24)36-30(35-27)20-15-12-16-21-30/h24-28H,2-23H2,1H3/t24-,25+,26+,27-,28-/m1/s1
• InChIKey: AXSCNRMAPANNID-QBROEMLDSA-N

名称和登记号

名称

• IUPAC标准名: (1'S,2'R,6'R,8'R,9'S)-8'-[(dodecyloxy)methyl]dispiro[cyclohexane-1,4'-[3,5,7,10,12]pentaoxatricyclo[7.3.0.0^2,^6]dodecane-11',1''-cyclohexane]
• IUPAC传统名: (1'S,2'R,6'R,8'R,9'S)-8'-[(dodecyloxy)methyl]dispiro[cyclohexane-1,4'-[3,5,7,10,12]pentaoxatricyclo[7.3.0.0^2,^6]dodecane-11',1''-cyclohexane]

登记号

• PubChem SID: 164242423
• PubChem CID: 16396602

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 8.505063
• LogD (pH = 7.4): 8.505063
• Log P: 8.505063
• 摩尔折射率: 139.243 cm^3
• 极化性: 56.49858 Å^3
• 极化表面积: 55.38 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds