(2E)-1-{2,4-dihydroxy-3-[(1S,2E)-1-(4-hydroxyphenyl)dodec-2-en-1-yl]-6-methoxyphenyl}-3-(4-hydroxyphenyl)prop-2-en-1-one

• ChemBase编号: 305510
• 分子式: C34H40O6
• 平均质量: 544.6778
• 单一同位素质量: 544.282489
• SMILES: c1(c(c(c(c(c1)OC)C(=O)/C=C/c1ccc(cc1)O)O)[C@@H](/C=C/CCCCCCCCC)c1ccc(cc1)O)O
• Canonical SMILES: CCCCCCCCC/C=C/[C@H](c1c(O)cc(c(c1O)C(=O)/C=C/c1ccc(cc1)O)OC)c1ccc(cc1)O
• InChI: InChI=1S/C34H40O6/c1-3-4-5-6-7-8-9-10-11-12-28(25-16-20-27(36)21-17-25)32-30(38)23-31(40-2)33(34(32)39)29(37)22-15-24-13-18-26(35)19-14-24/h11-23,28,35-36,38-39H,3-10H2,1-2H3/b12-11+,22-15+/t28-/m0/s1
• InChIKey: NVLDQJNCARJUPM-RECGWBGGSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-1-{2,4-dihydroxy-3-[(1S,2E)-1-(4-hydroxyphenyl)dodec-2-en-1-yl]-6-methoxyphenyl}-3-(4-hydroxyphenyl)prop-2-en-1-one
• IUPAC传统名: (2E)-1-{2,4-dihydroxy-3-[(1S,2E)-1-(4-hydroxyphenyl)dodec-2-en-1-yl]-6-methoxyphenyl}-3-(4-hydroxyphenyl)prop-2-en-1-one
• 别名: BBP02028

理论计算性质

• Acid pKa: 6.9425983
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 9.61568
• LogD (pH = 7.4): 9.021664
• Log P: 9.630971
• 摩尔折射率: 162.6762 cm^3
• 极化性: 61.719936 Å^3
• 极化表面积: 107.22 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Yellow powder