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

• ChemBase编号: 190351
• 分子式: C22H32O7
• 平均质量: 408.48528
• 单一同位素质量: 408.21480336
• SMILES: [C@H]12[C@H](O[C@@H]([C@@H]1OCc1ccc(OC(C)C)cc1)C1OC(OC1)(C)C)OC(O2)(C)C
• Canonical SMILES: CC(Oc1ccc(cc1)CO[C@@H]1[C@H]2OC(O[C@H]2O[C@@H]1C1COC(O1)(C)C)(C)C)C
• InChI: InChI=1S/C22H32O7/c1-13(2)25-15-9-7-14(8-10-15)11-23-18-17(16-12-24-21(3,4)27-16)26-20-19(18)28-22(5,6)29-20/h7-10,13,16-20H,11-12H2,1-6H3/t16?,17-,18+,19-,20-/m1/s1
• InChIKey: FHSMXIYGMBHZTJ-DGDSNLKDSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-{[4-(propan-2-yloxy)phenyl]methoxy}-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-isopropoxyphenyl)methoxy]-2,2-dimethyl-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2-dimethyl-1,3-dioxolane

登记号

• PubChem SID: 164246261
• PubChem CID: 16397504

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.4556212
• LogD (pH = 7.4): 3.4556212
• Log P: 3.4556212
• 摩尔折射率: 105.3318 cm^3
• 极化性: 42.480785 Å^3
• 极化表面积: 64.61 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: Derivatives & analogs of Natural Compounds