CAS 124655-09-0|tert-butyl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate|tert-butyl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate|tert-Butyl (3R,5S)-6-hydroxy...

基本信息

化学结构

分子式

C₁₃H₂₄O₅

分子量

260.32666

精确质量

260.16237387

电荷

InChI

InChI=1S/C13H24O5/c1-12(2,3)18-11(15)7-9-6-10(8-14)17-13(4,5)16-9/h9-10,14H,6-8H2,1-5H3/t9-,10+/m1/s1

InChIKey

CFRUAOXMCVQMFP-ZJUUUORDSA-N

Canonic Smiles

OC[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(O1)(C)C

Isomeric Smiles

C(=O)(C[C@H]1C[C@@H](CO)OC(O1)(C)C)OC(C)(C)C

计算属性

JChem

Acid pKa

14.666462

质子受体

质子供体

LogD (pH = 5.5)

0.8979871

LogD (pH = 7.4)

0.8979871

Log P

0.8979871

摩尔折射率

66.6174

极化性

26.77086

极化表面积

64.99

可自由旋转的化学键

里宾斯基五规则

true

数据来源

名称和标识

IUPAC标准名

tert-butyl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate

IUPAC传统名

tert-butyl 2-[(4R,6S)-6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate

别名

tert-Butyl (3R,5S)-6-hydroxy-3,5-O-isopropylidene-3,5-dihydroxyhexanoate2,4-Dideoxy-3,5-O-(1-methylethylidene)-D-erythro-hexonic Acid 1,1-Dimethylethyl Ester(4R,6S)-6-Hydroxymethyl-2,2-dimethyl-1,3-dioxane-4-acetic Acid 1,1-Dimethylethyl Ester2-[(4R,6S)-6-(Hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic Acid tert-Butyl Ester

名称和标识

数据登录号

CAS号

MDL号

PubChem CID

PubChem SID

数据登录号

化合物性质