(4aR,6S,7R,8R,8aS)-2,2-dimethyl-6-phenoxy-hexahydro-2H-pyrano[3,2-d][1,3]dioxine-7,8-diol

• ChemBase编号: 193889
• 分子式: C15H20O6
• 平均质量: 296.3157
• 单一同位素质量: 296.12598836
• SMILES: [C@H]12[C@@H]([C@H]([C@@H](O[C@@H]1COC(O2)(C)C)Oc1ccccc1)O)O
• Canonical SMILES: O[C@H]1[C@@H](O[C@H]2[C@H]([C@@H]1O)OC(OC2)(C)C)Oc1ccccc1
• InChI: InChI=1S/C15H20O6/c1-15(2)18-8-10-13(21-15)11(16)12(17)14(20-10)19-9-6-4-3-5-7-9/h3-7,10-14,16-17H,8H2,1-2H3/t10-,11-,12-,13-,14-/m1/s1
• InChIKey: XKYCHELBERAAIC-DHGKCCLASA-N

名称和登记号

名称

• IUPAC标准名: (4aR,6S,7R,8R,8aS)-2,2-dimethyl-6-phenoxy-hexahydro-2H-pyrano[3,2-d][1,3]dioxine-7,8-diol
• IUPAC传统名: (4aR,6S,7R,8R,8aS)-2,2-dimethyl-6-phenoxy-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol

登记号

• PubChem SID: 164249799
• PubChem CID: 7082535

理论计算性质

• Acid pKa: 12.263504
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1040369
• LogD (pH = 7.4): 1.1040311
• Log P: 1.104037
• 摩尔折射率: 72.3903 cm^3
• 极化性: 29.513523 Å^3
• 极化表面积: 77.38 Å^2
• 可自由旋转的化学键: 2
• 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