4-bromophenyl (1S,2R,6R,8S,9R)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxylate

• ChemBase编号: 199645
• 分子式: C18H21BrO7
• 平均质量: 429.25914
• 单一同位素质量: 428.04706501
• SMILES: [C@H]12[C@H]([C@H](O[C@H]3[C@@H]1OC(O3)(C)C)C(=O)Oc1ccc(Br)cc1)OC(O2)(C)C
• Canonical SMILES: O=C([C@H]1O[C@@H]2OC(O[C@@H]2[C@@H]2[C@H]1OC(O2)(C)C)(C)C)Oc1ccc(cc1)Br
• InChI: InChI=1S/C18H21BrO7/c1-17(2)23-11-12(24-17)14-16(26-18(3,4)25-14)22-13(11)15(20)21-10-7-5-9(19)6-8-10/h5-8,11-14,16H,1-4H3/t11-,12+,13+,14-,16-/m1/s1
• InChIKey: WLZITUKKHHQEKY-WZYWGQKZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255555
• PubChem CID: 16399444

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.3651898
• LogD (pH = 7.4): 3.3651898
• Log P: 3.3651898
• 摩尔折射率: 92.3743 cm^3
• 极化性: 37.475315 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