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

• ChemBase编号: 190414
• 分子式: C23H34O7
• 平均质量: 422.51186
• 单一同位素质量: 422.23045343
• SMILES: [C@H]12[C@H](O[C@@H]([C@@H]1OCc1ccc(cc1)OCCCC)C1OC(OC1)(C)C)OC(O2)(C)C
• Canonical SMILES: CCCCOc1ccc(cc1)CO[C@@H]1[C@H]2OC(O[C@H]2O[C@@H]1C1COC(O1)(C)C)(C)C
• InChI: InChI=1S/C23H34O7/c1-6-7-12-24-16-10-8-15(9-11-16)13-25-19-18(17-14-26-22(2,3)28-17)27-21-20(19)29-23(4,5)30-21/h8-11,17-21H,6-7,12-14H2,1-5H3/t17?,18-,19+,20-,21-/m1/s1
• InChIKey: HPHVQQKLBJOGSY-JAGQDSLRSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246324
• PubChem CID: 16397522

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.0061374
• LogD (pH = 7.4): 4.0061374
• Log P: 4.0061374
• 摩尔折射率: 110.038 cm^3
• 极化性: 44.314945 Å^3
• 极化表面积: 64.61 Å^2
• 可自由旋转的化学键: 8
• 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