CAS 6424-12-0|Raffinose undecaacetate|[3,4-bis(acetyloxy)-5-[(acetyloxy)methyl]-5-{[3,4,5-tris(acetyloxy)-6-({[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxolan-2-...

基本信息

化学结构

分子式

C₄₀H₅₄O₂₇

分子量

966.84056

精确质量

966.28524647

电荷

InChI

InChI=1S/C40H54O27/c1-16(41)52-12-27-30(56-19(4)44)33(59-22(7)47)35(61-24(9)49)38(64-27)54-13-28-31(57-20(5)45)34(60-23(8)48)36(62-25(10)50)39(65-28)67-40(15-55-18(3)43)37(63-26(11)51)32(58-21(6)46)29(66-40)14-53-17(2)42/h27-39H,12-15H2,1-11H3

InChIKey

YFYHLVDRBNRNPU-UHFFFAOYSA-N

Canonic Smiles

CC(=O)OCC1(OC2OC(COC3OC(COC(=O)C)C(C(C3OC(=O)C)OC(=O)C)OC(=O)C)C(C(C2OC(=O)C)OC(=O)C)OC(=O)C)OC(C(C1OC(=O)C)OC(=O)C)COC(=O)C

Isomeric Smiles

CC(=O)OCC1C(C(C(C(O1)OCC1C(C(C(C(O1)OC1(C(C(C(O1)COC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C

计算属性

JChem

质子受体

质子供体

LogD (pH = 5.5)

-1.4472911

LogD (pH = 7.4)

-1.4472911

Log P

-1.4472911

摩尔折射率

201.8539

极化性

85.16777

极化表面积

335.45

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

产品目录

数据来源

名称和标识

别名

Raffinose undecaacetate

IUPAC传统名

[3,4-bis(acetyloxy)-5-[(acetyloxy)methyl]-5-{[3,4,5-tris(acetyloxy)-6-({[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxolan-2-yl]methyl acetate

IUPAC标准名

[3,4-bis(acetyloxy)-5-[(acetyloxy)methyl]-5-{[3,4,5-tris(acetyloxy)-6-({[3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxolan-2-yl]methyl acetate

名称和标识

数据登录号

PubChem SID

CAS号

EC号

MDL号

PubChem CID