CAS 93379-48-7|[(4R,5R)-5-(hydroxydiphenylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]diphenylmethanol|TADDOL|(4R,5R)-2,2-Dimethyl-alpha,alpha,alpha',alpha'-tetraphenyldioxolane-4,5-dimethanol|(-)-2,3-O-...

基本信息

化学结构

分子式

C₃₁H₃₀O₄

分子量

466.5675

精确质量

466.21440944

电荷

InChI

InChI=1S/C31H30O4/c1-29(2)34-27(30(32,23-15-7-3-8-16-23)24-17-9-4-10-18-24)28(35-29)31(33,25-19-11-5-12-20-25)26-21-13-6-14-22-26/h3-22,27-28,32-33H,1-2H3/t27-,28-/m1/s1

InChIKey

OWVIRVJQDVCGQX-VSGBNLITSA-N

Canonic Smiles

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

Isomeric Smiles

O1[C@@H](C(c2ccccc2)(c2ccccc2)O)[C@@H](OC1(C)C)C(c1ccccc1)(c1ccccc1)O

计算属性

JChem

Acid pKa

12.106078

质子受体

质子供体

LogD (pH = 5.5)

5.8206005

LogD (pH = 7.4)

5.820592

Log P

5.8206005

摩尔折射率

136.6576

极化性

53.904915

极化表面积

58.92

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

[(4R,5R)-5-(hydroxydiphenylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]diphenylmethanol

别名

TADDOL(4R,5R)-2,2-Dimethyl-alpha,alpha,alpha',alpha'-tetraphenyldioxolane-4,5-dimethanol(-)-2,3-O-Isopropylidene-1,1,4,4-tetrphenyl-L-threitol(4R,5R)-2,2-二甲基-α,α,α′,α′-四苯基-1,3-二氧戊环-4,5-二甲醇1,1,4,4-四苯基-2,3-O-异亚丙基-L-苏糖醇(4R,5R)-2,2-Dimethyl-α,α,α′,α′-tetraphenyldioxolane-4,5-dimethanol(4R,5R)-4,5-双(二苯基羟甲基)-2,2-二甲基二氧戊环(4R,5R)-4,5-Bis(diphenylhydroxymethyl)-2,2-dimethyldioxolane1,1,4,4-Tetraphenyl-2,3-O-isopropylidene-L-threitol(-)-2,3-O-Isopropylidene-1,1,4,4-tetraphenyl-L-threitol(-)-2,3-O-异亚丙基-1,1,4,4-四苯基-L-苏糖醇(-)-反式-α,α′-(2,2-二甲基-1,3-二氧戊环-4,5-二基)双(二苯基甲醇)(-)-trans-α,α′-(2,2-Dimethyl-1,3-dioxolane-4,5-diyl)bis(diphenylmethanol)

IUPAC传统名

[(4R,5R)-5-(hydroxydiphenylmethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]diphenylmethanol

名称和标识

数据登录号

MDL号

MFCD00064467

CAS号

93379-48-7

PubChem SID

162078939248815692485604824893437

PubChem CID

2725026

Beilstein号

3657855

数据登录号

化合物性质

安全信息

保存注意事项

Irritant

德国WGK号

个人保护装置

Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

MSDS下载

下载链接

理化性质

比旋光度

[α]19/D -62.6°, c = 1 in chloroform

[α]20/D -67±2°, c = 1% in chloroform

熔点

193-195 °C(lit.)

192-195 °C

产品相关信息

纯度

97%

≥97.0% (sum of enantiomers, HPLC)

Empirical Formula (Hill Notation)

C31H30O4

级别

purum

化合物性质

分子相关蛋白质

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分子图谱

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描述信息

Sigma Aldrich

D1431

Application
用作不对称催化剂、1光学拆分试剂2以及核磁共振波谱法中的手性位移试剂。3

265004

包装
1 g in glass bottle
Application
Hydrogen-bonding organocatalyst examined in terms of acidity, deprotonation enthalpies and hydrogen bonding1Catalyst involved in synthesis of cyclopropylamines via addition reactions of Grignard reagents to amides2Reactant or reagent involved in:
• Enantioswitching of catalytic asymmetric hydroboration3
• Synthesis of derivative ligands for asymmetric hydroformylation of alkenes4
• Amide-directed catalytic asymmetric hydroboration of trisubstituted alkenes5
• Addition of deactivated alkyl Grignard reagents to aldehydes6

描述信息

参考文献

PubChem文献

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生物活性

PubChem BioAssay

生物活性