3-(acetyloxy)-6-[(acetyloxy)methyl]-2-(4-cinnamoylphenoxy)-5-({3,4,5-tri(ac etyloxy)-6-[(acetyloxy)methyl]tetrahydro-2H-pyran-2-yl}oxy)tetrahydro-2H-py ran-4-yl acetate|[(2R,3R,4S,5S,6R)-3,4,5-tris(...

基本信息

化学结构

分子式

C₄₁H₄₆O₁₉

分子量

842.79254

精确质量

842.26332925

电荷

InChI

InChI=1S/C41H46O19/c1-21(42)50-19-32-34(52-23(3)44)36(53-24(4)45)39(56-27(7)48)41(59-32)60-35-33(20-51-22(2)43)58-40(38(55-26(6)47)37(35)54-25(5)46)57-30-16-14-29(15-17-30)31(49)18-13-28-11-9-8-10-12-28/h8-18,32-41H,19-20H2,1-7H3/t32-,33+,34-,35+,36+,37-,38+,39+,40+,41-/m1/s1

InChIKey

GPLLQPQOBZZNNJ-LWHKXCLQSA-N

Canonic Smiles

CC(=O)OC[C@@H]1O[C@H](Oc2ccc(cc2)C(=O)/C=C/c2ccccc2)[C@H]([C@@H]([C@H]1O[C@H]1O[C@H](COC(=O)C)[C@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C

Isomeric Smiles

O1[C@@H]([C@H]([C@H]([C@@H]([C@H]1COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)O[C@@H]1[C@H]([C@H](OC(=O)C)[C@H](O[C@H]1COC(=O)C)Oc1ccc(cc1)C(=O)/C=C/c1ccccc1)OC(=O)C

计算属性

JChem

Acid pKa

17.050028

质子受体

质子供体

LogD (pH = 5.5)

2.635734

LogD (pH = 7.4)

2.635734

Log P

2.635734

摩尔折射率

197.4761

极化性

80.24768

极化表面积

238.09

可自由旋转的化学键

里宾斯基五规则

false

数据来源

产品目录

学术数据

数据来源

名称和标识

IUPAC标准名

[(2R,3R,4S,5S,6R)-3,4,5-tris(acetyloxy)-6-{[(2S,3S,4R,5S,6R)-4,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-[4-(3-phenylprop-2-enoyl)phenoxy]oxan-3-yl]oxy}oxan-2-yl]methyl acetate

别名

3-(acetyloxy)-6-[(acetyloxy)methyl]-2-(4-cinnamoylphenoxy)-5-({3,4,5-tri(ac etyloxy)-6-[(acetyloxy)methyl]tetrahydro-2H-pyran-2-yl}oxy)tetrahydro-2H-py ran-4-yl acetate

IUPAC传统名

[(2R,3R,4S,5S,6R)-3,4,5-tris(acetyloxy)-6-{[(2S,3S,4R,5S,6R)-4,5-bis(acetyloxy)-2-[(acetyloxy)methyl]-6-[4-(3-phenylprop-2-enoyl)phenoxy]oxan-3-yl]oxy}oxan-2-yl]methyl acetate

名称和标识

数据登录号

PubChem CID

71299490

PubChem SID

162072002

MDL号

MFCD00208206

数据登录号

化合物性质

暂无数据

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