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

• ChemBase编号: 190113
• 分子式: C20H28O7
• 平均质量: 380.43212
• 单一同位素质量: 380.18350324
• SMILES: [C@H]12[C@H](O[C@@H]([C@@H]1OCc1ccc(cc1)OC)C1OC(OC1)(C)C)OC(O2)(C)C
• Canonical SMILES: COc1ccc(cc1)CO[C@@H]1[C@H]2OC(O[C@H]2O[C@@H]1C1COC(O1)(C)C)(C)C
• InChI: InChI=1S/C20H28O7/c1-19(2)23-11-14(25-19)15-16(17-18(24-15)27-20(3,4)26-17)22-10-12-6-8-13(21-5)9-7-12/h6-9,14-18H,10-11H2,1-5H3/t14?,15-,16+,17-,18-/m1/s1
• InChIKey: GXPXLUBGFRVNPV-PYWTVGQWSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246023
• PubChem CID: 12883136

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.6822383
• LogD (pH = 7.4): 2.6822383
• Log P: 2.6822383
• 摩尔折射率: 96.1644 cm^3
• 极化性: 38.81612 Å^3
• 极化表面积: 64.61 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