CAS 3351-86-8|3-hydroxy-4-(18-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene)-3,5,5-trimethylcyclohexyl acetate|3...

基本信息

化学结构

分子式

C₄₂H₅₈O₆

分子量

658.90632

精确质量

658.42333958

电荷

InChI

InChI=1S/C42H58O6/c1-29(18-14-19-31(3)22-23-37-38(6,7)26-35(47-33(5)43)27-40(37,10)46)16-12-13-17-30(2)20-15-21-32(4)36(45)28-42-39(8,9)24-34(44)25-41(42,11)48-42/h12-22,34-35,44,46H,24-28H2,1-11H3

InChIKey

SJWWTRQNNRNTPU-UHFFFAOYSA-N

Canonic Smiles

C/C(=C\C=C\C=C(\C=C\C=C(\C(=O)CC12OC2(C)CC(CC1(C)C)O)/C)/C)/C=C/C=C(/C=C=C1C(C)(C)CC(CC1(C)O)OC(=O)C)\C

Isomeric Smiles

C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)CC12C(CC(CC1(O2)C)O)(C)C)/C=C/C=C(\C)/C=C=C1C(CC(CC1(C)O)OC(=O)C)(C)C

计算属性

JChem

Acid pKa

14.033714

质子受体

质子供体

LogD (pH = 5.5)

6.8277016

LogD (pH = 7.4)

6.8277016

Log P

6.8277016

摩尔折射率

202.7592

极化性

76.20058

极化表面积

96.36

可自由旋转的化学键

里宾斯基五规则

false

数据来源

学术数据

数据来源

名称和标识

IUPAC标准名

3-hydroxy-4-(18-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene)-3,5,5-trimethylcyclohexyl acetate

IUPAC传统名

3-hydroxy-4-(18-{4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl}-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaen-1-ylidene)-3,5,5-trimethylcyclohexyl acetate

别名

Fucoxanthin

名称和标识

数据登录号

CAS号

维基百科标题

Chemspider ID

PubChem CID