CAS 154-58-5|Polygalytol|1,5-Anhydrosorbitol|Aceritol|1,5-anhydroglucitol|(2R,3S,4R,5S)-2-(hydroxymethyl)oxane-3,4,5-triol|1,5-Anhydro-D-glucitol|1,5-AG|1-Deoxy-D-glucopyranose|1,5-Anhydroglucitol|1...

General Information

Structure

Molecular Formula

C₆H₁₂O₅

Molecular Mass

164.15648

Exact Mass

164.06847348

Charge

InChI

InChI=1S/C6H12O5/c7-1-4-6(10)5(9)3(8)2-11-4/h3-10H,1-2H2/t3-,4+,5+,6+/m0/s1

InChIKey

MPCAJMNYNOGXPB-SLPGGIOYSA-N

Canonic Smiles

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

Isomeric Smiles

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

Calculated Properties

JChem

LogD (pH = 7.4)

-2.57

LogD (pH = 5.5)

-2.57

Log P

-2.57

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

true

Acid pKa

12.66

Polar Surface Area

90.15

Polarizability

15.56

Molar Refractivity

34.89

LOG S

0.41

Data Source

Academic Data

Data Source

Names and Identifiers

Synonyms

Polygalytol1,5-AnhydrosorbitolAceritol1,5-Anhydro-D-glucitol1,5-AG1-Deoxy-D-glucopyranose1,5-Anhydroglucitol1-Deoxy-D-glucose1,5-anhydro-D-sorbitol1,5-anhydroglucitol1,5-anhydro-D-glucitol1,5-anhydro-D-glucitol1,5-Anhydro-D-glucitol1,5-ANHYDROSORBITOL1,5-Anhydro-D-sorbitol1,5-Anhydroglucitol

IUPAC Traditional name

1,5-anhydroglucitol

IUPAC name

(2R,3S,4R,5S)-2-(hydroxymethyl)oxane-3,4,5-triol

Names and Identifiers

Registration numbers

Chemspider ID

58485

CAS Number

154-58-5

CHEMBL

344637CHEMBL344637