4-[(1S,2E)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(4-hydroxyphenyl)prop-2-en-1-yl]-2-methoxyphenol

• ChemBase编号: 305863
• 分子式: C21H24O5
• 平均质量: 356.41226
• 单一同位素质量: 356.16237387
• SMILES: c1cc(c(cc1[C@@H]([C@H]1COC(O1)(C)C)/C=C/c1ccc(cc1)O)OC)O
• Canonical SMILES: COc1cc(ccc1O)[C@@H]([C@H]1COC(O1)(C)C)/C=C/c1ccc(cc1)O
• InChI: InChI=1S/C21H24O5/c1-21(2)25-13-20(26-21)17(10-6-14-4-8-16(22)9-5-14)15-7-11-18(23)19(12-15)24-3/h4-12,17,20,22-23H,13H2,1-3H3/b10-6+/t17-,20+/m0/s1
• InChIKey: UFTSEQNPKRKIAA-IDGDSFQDSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,2E)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(4-hydroxyphenyl)prop-2-en-1-yl]-2-methoxyphenol
• IUPAC传统名: 4-[(1S,2E)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-(4-hydroxyphenyl)prop-2-en-1-yl]-2-methoxyphenol
• 别名: Sequosempervirin D

登记号

• CAS号: 864719-19-7

理论计算性质

• Acid pKa: 9.384811
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.9104812
• LogD (pH = 7.4): 3.9060807
• Log P: 3.9105375
• 摩尔折射率: 101.1086 cm^3
• 极化性: 38.865593 Å^3
• 极化表面积: 68.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder