5-[(1S,3aR,4S,6aR)-4-{3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxole

• ChemBase编号: 305351
• 分子式: C25H28O6
• 平均质量: 424.48622
• 单一同位素质量: 424.18858862
• SMILES: c1(c(ccc(c1)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1cc2c(cc1)OCO2)OCC=C(C)C)OC
• Canonical SMILES: COc1cc(ccc1OCC=C(C)C)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H28O6/c1-15(2)8-9-27-20-6-4-16(10-22(20)26-3)24-18-12-29-25(19(18)13-28-24)17-5-7-21-23(11-17)31-14-30-21/h4-8,10-11,18-19,24-25H,9,12-14H2,1-3H3/t18-,19-,24+,25+/m0/s1
• InChIKey: WXYFFRZGPDZASV-QKFIJCJASA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1S,3aR,4S,6aR)-4-{3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxole
• IUPAC传统名: 5-[(1S,3aR,4S,6aR)-4-{3-methoxy-4-[(3-methylbut-2-en-1-yl)oxy]phenyl}-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxole
• 别名: Prenylpiperitol

登记号

• CAS号: 157659-20-6

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.8693697
• LogD (pH = 7.4): 3.8693697
• Log P: 3.8693697
• 摩尔折射率: 116.0235 cm^3
• 极化性: 45.518383 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

理化性质

• 外观: Powder