CAS 585-91-1|Neotrehalose|(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-3,4,5-triol|α,β-Trehalose|α-D-Glucopyranosyl β-D-glucopyra...

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-BTLHAWITSA-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

31.26

Molar Refractivity

68.34

LOG S

0.66

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

Neotrehaloseα,β-Trehaloseα-D-Glucopyranosyl β-D-glucopyranosidealpha,beta-trehalosealpha-D-glucopyranosyl beta-D-glucopyranosidealpha-D-Glcp-(1<->1)-beta-D-Glcp

IUPAC name

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

Names and Identifiers

Registration numbers

CAS Number

585-91-1

MDL Number

MFCD00792716

PubChem SID

2489988016222751426675792

PubChem CID

10871590