4-[(1S,2E)-1-[(2S)-1,4-dioxaspiro[4.5]decan-2-yl]-3-(4-hydroxyphenyl)prop-2-en-1-yl]phenol

• ChemBase编号: 305867
• 分子式: C23H26O4
• 平均质量: 366.45014
• 单一同位素质量: 366.18310931
• SMILES: c1cc(ccc1[C@@H]([C@H]1COC2(O1)CCCCC2)/C=C/c1ccc(cc1)O)O
• Canonical SMILES: Oc1ccc(cc1)[C@@H]([C@H]1COC2(O1)CCCCC2)/C=C/c1ccc(cc1)O
• InChI: InChI=1S/C23H26O4/c24-19-9-4-17(5-10-19)6-13-21(18-7-11-20(25)12-8-18)22-16-26-23(27-22)14-2-1-3-15-23/h4-13,21-22,24-25H,1-3,14-16H2/b13-6+/t21-,22+/m0/s1
• InChIKey: QAOFSLVPNOOSAU-NXIYBYNZSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,2E)-1-[(2S)-1,4-dioxaspiro[4.5]decan-2-yl]-3-(4-hydroxyphenyl)prop-2-en-1-yl]phenol
• IUPAC传统名: 4-[(1S,2E)-1-[(2S)-1,4-dioxaspiro[4.5]decan-2-yl]-3-(4-hydroxyphenyl)prop-2-en-1-yl]phenol
• 别名: BBP02499

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 5.322714
• LogD (pH = 7.4): 5.316146
• Log P: 5.322798
• 摩尔折射率: 106.3818 cm^3
• 极化性: 41.14444 Å^3
• 极化表面积: 58.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false
• Acid pKa: 9.210627

分子性质

理化性质

• 外观: Powder