CAS 22224-41-5|α-D-Ribofuranose 1,3,5-tribenzoate|(2R,3S,4R,5R)-5-(benzoyloxy)-2-[(benzoyloxy)methyl]-4-hydroxyoxolan-3-yl benzoate|(2R,3S,4R,5R)-5-(benzoyloxy)-2-[(benzoyloxy)methyl]-4-hydrox...

基本信息

化学结构

分子式

C₂₆H₂₂O₈

分子量

462.44808

精确质量

462.13146766

电荷

InChI

InChI=1S/C26H22O8/c27-21-22(33-24(29)18-12-6-2-7-13-18)20(16-31-23(28)17-10-4-1-5-11-17)32-26(21)34-25(30)19-14-8-3-9-15-19/h1-15,20-22,26-27H,16H2/t20-,21-,22-,26-/m1/s1

InChIKey

HUHVPBKTTFVAQF-PIXQIBFHSA-N

Canonic Smiles

O[C@H]1[C@H](O[C@@H]([C@H]1OC(=O)c1ccccc1)COC(=O)c1ccccc1)OC(=O)c1ccccc1

Isomeric Smiles

O=C(O[C@H]1O[C@@H]([C@@H](OC(=O)c2ccccc2)[C@H]1O)COC(=O)c1ccccc1)c1ccccc1

计算属性

JChem

Acid pKa

12.318027

质子受体

质子供体

LogD (pH = 5.5)

5.1836953

LogD (pH = 7.4)

5.18369

Log P

5.1836953

摩尔折射率

119.4269

极化性

47.08571

极化表面积

108.36

可自由旋转的化学键

里宾斯基五规则

false

数据来源

名称和标识

别名

α-D-Ribofuranose 1,3,5-tribenzoate1,3,5-TRI-O-BENZOYL-α-D-RIBOFURANOSEα-D-呋喃核糖 1,3,5-三苯甲酯α-D-Ribofuranose 1,3,5-tribenzoate1,3,5-Tri-O-benzoyl-α-D-ribofuranose1,3,5-三-O-苯甲酰-α-D-呋喃核糖alpha-D-Ribofuranose 1,3,5-tribenzoate1,3,5-Tri-O-benzoyl-alpha-D-ribofuranose

IUPAC传统名

(2R,3S,4R,5R)-5-(benzoyloxy)-2-[(benzoyloxy)methyl]-4-hydroxyoxolan-3-yl benzoate [(2R,3S,4R,5R)-3,5-bis(benzoyloxy)-4-hydroxyoxolan-2-yl]methyl benzoate (2R,3R,4S,5R)-4-(benzoyloxy)-5-[(benzoyloxy)methyl]-3-hydroxyoxolan-2-yl benzoate

IUPAC标准名

名称和标识

数据登录号

CAS号

22224-41-5

PubChem CID

11005061

PubChem SID

1620909932488939024864261

MDL号

MFCD00080818

Beilstein号