[(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 acetate

• ChemBase编号: 224269
• 分子式: C14H22O7
• 平均质量: 302.32028
• 单一同位素质量: 302.13655304
• SMILES: [C@@H]12[C@@H]3[C@H]([C@H](O[C@@H]1OC(O2)(C)C)COC(=O)C)OC(O3)(C)C
• Canonical SMILES: CC(=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/C14H22O7/c1-7(15)16-6-8-9-10(19-13(2,3)18-9)11-12(17-8)21-14(4,5)20-11/h8-12H,6H2,1-5H3/t8-,9+,10+,11-,12-/m1/s1
• InChIKey: PHWOTSJWWWEKMS-YBXAARCKSA-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 acetate
• 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 acetate

登记号

• PubChem SID: 164280179
• PubChem CID: 7024689

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9134354
• LogD (pH = 7.4): 0.9134354
• Log P: 0.9134354
• 摩尔折射率: 69.4889 cm^3
• 极化性: 28.734938 Å^3
• 极化表面积: 72.45 Å^2
• 可自由旋转的化学键: 3
• 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