(3R)-1,3,4,6-tetramethyl-2,5-dioxabicyclo[2.2.2]octane-3,6-diol

• ChemBase编号: 186455
• 分子式: C10H18O4
• 平均质量: 202.24752
• 单一同位素质量: 202.12050906
• SMILES: C1(C2(O[C@](C(O1)(CC2)C)(O)C)C)(O)C
• Canonical SMILES: CC12CCC([C@](O1)(C)O)(OC2(C)O)C
• InChI: InChI=1S/C10H18O4/c1-7-5-6-8(2,10(4,12)13-7)14-9(7,3)11/h11-12H,5-6H2,1-4H3/t7?,8?,9-,10?/m1/s1
• InChIKey: XXGORDDKAZGANR-OWTMBLHMSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-1,3,4,6-tetramethyl-2,5-dioxabicyclo[2.2.2]octane-3,6-diol
• IUPAC传统名: (3R)-1,3,4,6-tetramethyl-2,5-dioxabicyclo[2.2.2]octane-3,6-diol

登记号

• PubChem SID: 164242365
• PubChem CID: 16396588

理论计算性质

• Acid pKa: 10.860334
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7602096
• LogD (pH = 7.4): 0.7600612
• Log P: 0.76021147
• 摩尔折射率: 50.3482 cm^3
• 极化性: 20.376858 Å^3
• 极化表面积: 58.92 Å^2
• 可自由旋转的化学键: 0
• 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