[(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 benzoate

• ChemBase编号: 186675
• 分子式: C19H24O7
• 平均质量: 364.38966
• 单一同位素质量: 364.15220311
• SMILES: [C@@H]12[C@@H]3[C@H]([C@H](O[C@@H]1OC(O2)(C)C)COC(=O)c1ccccc1)OC(O3)(C)C
• Canonical SMILES: O=C(c1ccccc1)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/C19H24O7/c1-18(2)23-13-12(10-21-16(20)11-8-6-5-7-9-11)22-17-15(14(13)24-18)25-19(3,4)26-17/h5-9,12-15,17H,10H2,1-4H3/t12-,13+,14+,15-,17-/m1/s1
• InChIKey: PVMUOTUDLIZEAN-RUCLQGLUSA-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 benzoate
• 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 benzoate

登记号

• PubChem SID: 164242585
• PubChem CID: 10522786

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.96761
• LogD (pH = 7.4): 2.96761
• Log P: 2.96761
• 摩尔折射率: 90.1594 cm^3
• 极化性: 36.36957 Å^3
• 极化表面积: 72.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds