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

• ChemBase编号: 186445
• 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]1OCCCCC)C1OC(OC1)(C)C)OC(O2)(C)C
• Canonical SMILES: CCCCCO[C@@H]1[C@H]2OC(O[C@H]2O[C@@H]1C1COC(O1)(C)C)(C)C
• InChI: InChI=1S/C17H30O6/c1-6-7-8-9-18-13-12(11-10-19-16(2,3)21-11)20-15-14(13)22-17(4,5)23-15/h11-15H,6-10H2,1-5H3/t11?,12-,13+,14-,15-/m1/s1
• InChIKey: XIFPTYYNPGOLNC-ARQSVGKCSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-(pentyloxy)-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-(pentyloxy)-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2-dimethyl-1,3-dioxolane

登记号

• PubChem SID: 164242355
• PubChem CID: 16396584

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.8839042
• LogD (pH = 7.4): 2.8839042
• Log P: 2.8839042
• 摩尔折射率: 83.5632 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: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds