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...

General Information

Structure

Molecular Formula

C₁₃H₂₄O₅

Molecular Mass

260.32666

Exact Mass

260.16237387

Charge

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

Calculated Properties

JChem

Acid pKa

14.666462

H Acceptors

H Donor

LogD (pH = 5.5)

0.8979871

LogD (pH = 7.4)

0.8979871

Log P

0.8979871

Molar Refractivity

66.6174

Polarizability

26.77086

Polar Surface Area

64.99

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

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

IUPAC Traditional name

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

Synonyms

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

Names and Identifiers

Registration numbers

CAS Number

MDL Number

PubChem CID

PubChem SID

Registration numbers

Properties