CAS 13410-15-6|CAS 6803-02-7|6-methoxymellein|6-Methoxymellein|8-hydroxy-6-methoxy-3-methyl-3,4-dihydro-1H-2-benzopyran-1-one|3-methyl-6-methoxy-8-hydroxy-3,4-dihydroisocoumarin|2,4-Dihydro-8-hydrox...

基本信息

化学结构

分子式

C₁₁H₁₂O₄

分子量

208.21058

精确质量

208.07355886

电荷

InChI

InChI=1S/C11H12O4/c1-6-3-7-4-8(14-2)5-9(12)10(7)11(13)15-6/h4-6,12H,3H2,1-2H3

InChIKey

AIFNAMVERSBWPS-UHFFFAOYSA-N

Canonic Smiles

COc1cc2CC(C)OC(=O)c2c(c1)O

Isomeric Smiles

COc1cc(O)c2C(=O)OC(C)Cc2c1

计算属性

JChem

LogD (pH = 7.4)

2.42

LogD (pH = 5.5)

2.42

Log P

2.42

可自由旋转的化学键

质子供体

质子受体

里宾斯基五规则

true

Acid pKa

9.56

极化表面积

55.76

极化性

21.08

摩尔折射率

54.26

LOG S

-1.79

数据来源

学术数据

数据来源

名称和标识

IUPAC传统名

6-methoxymellein

别名

6-Methoxymellein3-methyl-6-methoxy-8-hydroxy-3,4-dihydroisocoumarin6-methoxymellein2,4-Dihydro-8-hydroxy-6-methoxy-3-methyl-1H-2-benzopyran-1-one3-methyl-6-methoxy-8-hydroxy-3,4-dihydroisocoumarin6-Methoxy-8-hydroxy-3-methyl-3,4-dihydroisocoumarin6-Mhmd-isocoumarin6-methoxymellein8-hydroxy-6-methoxy-3-methylisochroman-1-one3,4-dihydro-8-hydroxy-6-methoxy-3-methylisocoumarin

IUPAC标准名

8-hydroxy-6-methoxy-3-methyl-3,4-dihydro-1H-2-benzopyran-1-one

名称和标识

数据登录号

CAS号

Chemspider ID

维基百科标题

PubChem CID