naphthalen-2-yl (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: 188527
• 分子式: C22H24O7
• 平均质量: 400.42176
• 单一同位素质量: 400.15220311
• SMILES: [C@H]12[C@H]([C@H](O[C@H]3[C@@H]1OC(O3)(C)C)C(=O)Oc1cc3c(cc1)cccc3)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)Oc1ccc2c(c1)cccc2
• InChI: InChI=1S/C22H24O7/c1-21(2)26-15-16(27-21)18-20(29-22(3,4)28-18)25-17(15)19(23)24-14-10-9-12-7-5-6-8-13(12)11-14/h5-11,15-18,20H,1-4H3/t15-,16+,17+,18-,20-/m1/s1
• InChIKey: ZDCHMLLJWMHZBP-ZMIKWESLSA-N

名称和登记号

名称

• IUPAC标准名: naphthalen-2-yl (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: naphthalen-2-yl (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: 164244437
• PubChem CID: 11863736

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.585914
• LogD (pH = 7.4): 3.585914
• Log P: 3.585914
• 摩尔折射率: 101.2017 cm^3
• 极化性: 41.963875 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