[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl octadecanoate

• ChemBase编号: 187239
• 分子式: C30H54O7
• 平均质量: 526.74556
• 单一同位素质量: 526.38695407
• SMILES: [C@@H]12[C@@H]3[C@H]([C@H](O[C@@H]1OC(O2)(C)C)COC(=O)CCCCCCCCCCCCCCCCC)OC(O3)(C)C
• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C
• InChI: InChI=1S/C30H54O7/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(31)32-22-23-25-26(35-29(2,3)34-25)27-28(33-23)37-30(4,5)36-27/h23,25-28H,6-22H2,1-5H3/t23-,25+,26+,27-,28-/m1/s1
• InChIKey: OZCQRHAJPIKACS-FWZZJMFBSA-N

名称和登记号

名称

• IUPAC标准名: [(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,^6]dodecan-8-yl]methyl octadecanoate
• IUPAC传统名: [(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^2,^6]dodecan-8-yl]methyl octadecanoate

登记号

• PubChem SID: 164243149
• PubChem CID: 16396773

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 8.282501
• LogD (pH = 7.4): 8.282501
• Log P: 8.282501
• 摩尔折射率: 143.1308 cm^3
• 极化性: 58.035835 Å^3
• 极化表面积: 72.45 Å^2
• 可自由旋转的化学键: 19
• 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