4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-(3-methylbutoxy)-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl]-2,2-dimethyl-1,3-dioxolane

• ChemBase编号: 187102
• 分子式: C17H30O6
• 平均质量: 330.4165
• 单一同位素质量: 330.20423868
• SMILES: [C@H]12[C@H](O[C@@H]([C@@H]1OCCC(C)C)C1OC(OC1)(C)C)OC(O2)(C)C
• Canonical SMILES: CC(CCO[C@@H]1[C@H]2OC(O[C@H]2O[C@@H]1C1COC(O1)(C)C)(C)C)C
• InChI: InChI=1S/C17H30O6/c1-10(2)7-8-18-13-12(11-9-19-16(3,4)21-11)20-15-14(13)22-17(5,6)23-15/h10-15H,7-9H2,1-6H3/t11?,12-,13+,14-,15-/m1/s1
• InChIKey: BVSQQOVHMQOBRI-ARQSVGKCSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-(3-methylbutoxy)-tetrahydro-2H-furo[2,3-d][1,3]dioxol-5-yl]-2,2-dimethyl-1,3-dioxolane
• IUPAC传统名: 4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-(3-methylbutoxy)-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2-dimethyl-1,3-dioxolane

登记号

• PubChem SID: 164243012
• PubChem CID: 16396736

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.7263546
• LogD (pH = 7.4): 2.7263546
• Log P: 2.7263546
• 摩尔折射率: 83.5108 cm^3
• 极化性: 34.07442 Å^3
• 极化表面积: 55.38 Å^2
• 可自由旋转的化学键: 5
• 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