[(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 dodecanoate

• ChemBase编号: 187582
• 分子式: C24H42O7
• 平均质量: 442.58608
• 单一同位素质量: 442.29305368
• SMILES: [C@@H]12[C@@H]3[C@H]([C@H](O[C@@H]1OC(O2)(C)C)COC(=O)CCCCCCCCCCC)OC(O3)(C)C
• Canonical SMILES: CCCCCCCCCCCC(=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/C24H42O7/c1-6-7-8-9-10-11-12-13-14-15-18(25)26-16-17-19-20(29-23(2,3)28-19)21-22(27-17)31-24(4,5)30-21/h17,19-22H,6-16H2,1-5H3/t17-,19+,20+,21-,22-/m1/s1
• InChIKey: WYERMHWZXJPBRY-WHCFWRGISA-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 dodecanoate
• 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 dodecanoate

登记号

• PubChem SID: 164243492
• PubChem CID: 16396860

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 5.6150894
• LogD (pH = 7.4): 5.6150894
• Log P: 5.6150894
• 摩尔折射率: 115.5248 cm^3
• 极化性: 47.016785 Å^3
• 极化表面积: 72.45 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

• 简要说明: Stereoisomers
• 分类: Derivatives & analogs of Natural Compounds