CAS 6138-23-4|CAS 99-20-7|(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-3,4,5-triol|α,α'-trehalose|D-(+)-TREHALOSE|Mycose,1-O-&alpha...

General Information

Structure

Molecular Formula

C₁₂H₂₂O₁₁

Molecular Mass

342.29648

Exact Mass

342.11621152

Charge

InChI

InChI=1S/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1

InChIKey

HDTRYLNUVZCQOY-LIZSDCNHSA-N

Canonic Smiles

OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O

Isomeric Smiles

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

Calculated Properties

JChem

LogD (pH = 7.4)

-4.70

LogD (pH = 5.5)

-4.70

Log P

-4.70

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

false

Acid pKa

11.91

Polar Surface Area

189.53

Polarizability

31.19

Molar Refractivity

68.34

LOG S

0.66

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-3,4,5-triol

IUPAC Traditional name

α,α'-trehalose

Synonyms

D-(+)-TREHALOSEMycose,1-O-α-D-glucopyranosyl-α-D-glucopyranosideTrehaloseα-D-glucopyranosyl-(1→1)-α-D-glucopyranosideα,α‐TrehaloseTrehaloseD-(+)-trehaloseTREHALOSEalpha-D-Trehalose(Glc)2ergot sugaralpha,alpha-TrehaloseTrehalosealpha,alpha'-Trehalosealpha-D-Glcp-(1<->1)-alpha-D-Glcpalpha,alpha-trehalosealpha,alpha-trehalosemycosealpha-D-glucopyranosyl-alpha-D-glucopyranosidealpha-trehalose

Names and Identifiers

Registration numbers

CAS Number

6138-23-499-20-7

EC Number

202-739-6

Chemspider ID

7149

Unique Ingredient Identifier

B8WCK70T7I

PubChem CID

7427