6512-79-4 ((8-hydroxy-3-[(2S)-2-hydroxypropyl]-6-methoxy-1H-isochromen-1-one)

快速询单

结构式：

8-hydroxy-3-[(2S)-2-hydroxypropyl]-6-methoxy-1H-isochromen-1-oneMOL文件

CAS号：

6512-79-4

英文名称：

8-hydroxy-3-[(2S)-2-hydroxypropyl]-6-methoxy-1H-isochromen-1-one

分子式：

C₁₃H₁₄O₅

分子量：

250.247264385223

8-hydroxy-3-[(2S)-2-hydroxypropyl]-6-methoxy-1H-isochromen-1-one(6512-79-4)名称与标识符

名称

英文别名：

8-hydroxy-3-[(2S)-2-hydroxypropyl]-6-methoxy-1H-isochromen-1-one;348G93MX9Z;UNII-348G93MX9Z;Diaporthin;Q27256349;Isocoumarin, 8-hydroxy-3-(2-hydroxypropyl)-6-methoxy-, (+)-;8-hydroxy-3-[(2S)-2-hydroxypropyl]-6-methoxyisochromen-1-one;8-HYDROXY-3-(2-HYDROXY-PROPYL)-6-METHOXY-ISOCHROMEN-1-ONE, (+)-;8-HYDROXY-3-(2-HYDROXY-PROPYL)-6-METHOXY-ISOCHROMEN-1-ONE, (S)-;6512-79-4;NCGC00384779-01!8-hydroxy-3-[(2S)-2-hydroxypropyl]-6-methoxyisochromen-1-one;10532-39-5;1H-2-Benzopyran-1-one, 8-hydroxy-3-(2-hydroxypropyl)-6-methoxy-, (S)-;DTXSID60909444;(S)-8-Hydroxy-3-(2-hydroxypropyl)-6-methoxy-1H-2-benzopyran-1-one;8-Hydroxy-3-(2-hydroxypropyl)-6-methoxy-1H-2-benzopyran-1-one;CHEMBL4163739;

标识符

InChIKey：

ORLHWDAVUBPRKN-ZETCQYMHSA-N

Inchi：

1S/C13H14O5/c1-7(14)3-10-5-8-4-9(17-2)6-11(15)12(8)13(16)18-10/h4-7,14-15H,3H2,1-2H3/t7-/m0/s1

SMILES：

O1C(C2C(=CC(=CC=2C=C1C[C@H](C)O)OC)O)=O

8-hydroxy-3-[(2S)-2-hydroxypropyl]-6-methoxy-1H-isochromen-1-one(6512-79-4)物化性质

实验特性

PSA : 75.99
折射率 : 1.588
沸点 : 478.2°C at 760 mmHg
闪点 : 186.3°C
密度 : 1.32

计算特性

精确分子量 : 250.08412
氢键供体数量 : 2
氢键受体数量 : 5
可旋转化学键数量 : 3
同位素质量 : 250.084124
重原子数量 : 18
复杂度 : 351
同位素原子数量 : 0
确定原子立构中心数量 : 1
不确定原子立构中心数量 : 0
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） : 2.1
拓扑分子极性表面积 : 76

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