乙酮,1-[3-[(6-乙酰基-3,4-二氢-3,5,7-三羟基-2,2-二甲基-2H-1-苯并吡喃-8-基)甲基]-2,6-二羟基-4-甲氧基-5-甲基苯基]-(9CI) | 126026-32-2
乙酮,1-[3-[(6-乙酰基-3,4-二氢-3,5,7-三羟基-2,2-二甲基-2H-1-苯并吡喃-8-基)甲基]-2,6-二羟基-4-甲氧基-5-甲基苯基]-(9CI)
Ethanone,1-[3-[(6-acetyl-3,4-dihydro-3,5,7-trihydroxy-2,2-dimethyl-2H-1-benzopyran-8-yl)methyl]-2,6-dihydroxy-4-methoxy-5-methylphenyl]-(9CI)
126026-32-2
C24H28O9
460.47372
名称和标识符
InChIKey |
XBXKUYYCBXJGEN-UHFFFAOYSA-N |
Inchi |
InChI=1S/C24H28O9/c1-9-18(28)16(10(2)25)19(29)12(22(9)32-6)7-13-20(30)17(11(3)26)21(31)14-8-15(27)24(4,5)33-23(13)14/h15,27-31H,7-8H2,1-6H3 |
SMILES |
COC1=C(C)C(O)=C(C(=O)C)C(O)=C1CC1=C(O)C(C(=O)C)=C(O)C2CC(C(OC1=2)(C)C)O |
别名信息
- 英文别名 -
- Ethanone,1-[3-[(6-acetyl-3,4-dihydro-3,5,7-trihydroxy-2,2-dimethyl-2H-1-benzopyran-8-yl)methyl]-2,6-dihydroxy-4-methoxy-5-methylphenyl]-(9CI)
- Ethanone,1-[3-[(6-acetyl-3,4-dihydro-3,5,7-trihydroxy-2,2-dimethyl-2H-1-benzopyran-8-yl)methyl]-2,6-dihydroxy-4-methoxy-5-met
- isomallotochromanol
- 1-[8-(3-acetyl-2,4-dihydroxy-6-methoxy-5-methylbenzyl)-3,5,7-trihydroxy-2,2-dimethyl-3,4-dihydro-2H-chromen-6-yl]ethanone
- 6-Acetyl-5,7-dihydroxy-8-(3-acetyl-2,4-dihydroxy-5-methyl-6-methoxybenzyl)-2,2-dimethyl-3-hydroxychroman
- Ethanone, 1-(3-((6-acetyl-3,4-dihydro-3,5,7-trihydroxy-2,2-dimethyl-2H-1-benzopyran-8-yl)methyl)-2,6-dihydroxy-4-methoxy-5-methylphenyl)-
- 6-Acetyl-8-(3-acetyl-2,4-dihydroxy-6-methoxy-5-methylbenzyl)-3,4-dihydro-2,2-dimethyl-2H-1-benzopyran-3,5,7-triol
- 6-Acetyl-8-(3-acetyl-2,4-dihydroxy-5-methyl-6-methoxybenzyl)-3,4-dihydro-2,2-dimethyl-2H-1-benzopyran-3,5,7-triol
- Isomallotochromanol
- 1-{8-[(3-Acetyl-2,4-dihydroxy-6-methoxy-5-methylphenyl)methyl]-3,5,7-trihydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-6-yl}ethan-1-one
- XBXKUYYCBXJGEN-UHFFFAOYSA-
- 1-[3-[(6-acetyl-3,5,7-trihydroxy-2,2-dimethyl-3,4-dihydrochromen-8-yl)methyl]-2,6-dihydroxy-4-methoxy-5-methylphenyl]ethanone
- 126026-32-2
- DTXSID60925381
- CHEMBL523152
- InChI=1/C24H28O9/c1-9-18(28)16(10(2)25)19(29)12(22(9)32-6)7-13-20(30)17(11(3)26)21(31)14-8-15(27)24(4,5)33-23(13)14/h15,27-31H,7-8H2,1-6H3
物化性质
实验特性
PSA |
153.75 |
折射率 |
1.621 |
沸点 |
701.5°Cat760mmHg |
闪点 |
239.1°C |
密度 |
1.357 |
计算特性
精确分子量 |
460.17334 |
氢键供体数量 |
5 |
氢键受体数量 |
9 |
可旋转化学键数量 |
5 |
同位素质量 |
460.173 |
重原子数量 |
33 |
复杂度 |
739 |
同位素原子数量 |
0 |
确定原子立构中心数量 |
0 |
不确定原子立构中心数量 |
1 |
确定化学键立构中心数量 |
0 |
不确定化学键立构中心数量 |
0 |
共价键单元数量 |
1 |
疏水参数计算参考值(XlogP) |
3.2 |
拓扑分子极性表面积 |
154Ų |