(1S,2R,6R,8R,9S)-8-{[(4-butoxyphenyl)methoxy]methyl}-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane

• ChemBase编号: 189960
• 分子式: C23H34O7
• 平均质量: 422.51186
• 单一同位素质量: 422.23045343
• SMILES: [C@@H]12[C@@H]3[C@@H](OC(O3)(C)C)[C@H](O[C@@H]1OC(O2)(C)C)COCc1ccc(cc1)OCCCC
• Canonical SMILES: CCCCOc1ccc(cc1)COC[C@H]1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C
• InChI: InChI=1S/C23H34O7/c1-6-7-12-25-16-10-8-15(9-11-16)13-24-14-17-18-19(28-22(2,3)27-18)20-21(26-17)30-23(4,5)29-20/h8-11,17-21H,6-7,12-14H2,1-5H3/t17-,18+,19+,20-,21-/m1/s1
• InChIKey: QUAPXOOHONNWRQ-XDWAVFMPSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164245870
• PubChem CID: 7079036

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.0061374
• LogD (pH = 7.4): 4.0061374
• Log P: 4.0061374
• 摩尔折射率: 110.038 cm^3
• 极化性: 44.31495 Å^3
• 极化表面积: 64.61 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds