CAS 15548-39-7|(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-{[(3S,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol|2α-Mannobiose|(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-{[(3S,4S,5S,...

General Information

Structure

Molecular Formula

C₁₂H₂₂O₁₁

Molecular Mass

342.29648

Exact Mass

342.11621152

Charge

InChI

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

InChIKey

HIWPGCMGAMJNRG-VXSGSMIHSA-N

Canonic Smiles

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

Isomeric Smiles

OC[C@@H]1[C@@H](O)[C@H](O)[C@H](O)[C@@H](O[C@@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)O1

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

11.27

Polar Surface Area

189.53

Polarizability

31.55

Molar Refractivity

68.34

LOG S

0.31

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC name

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

Synonyms

2α-Mannobioseα-D-Man-[1→2]-D-Man2-O-α-D-Mannopyranosyl-D-mannopyranose2α-MannobioseWURCS=2.0/2,2,1/[a1122h-1x_1-5][a1122h-1a_1-5]/1-2/a2-b1alpha-D-mannosyl-(1->2)-D-mannose2-O-alpha-D-mannopyranosyl-D-mannopyranosealpha-D-Manp-(1->2)-D-Manpalpha-D-Man-(1->2)-D-Man(Man)22alpha-Manalpha-Man-(1->2)-Man

IUPAC Traditional name

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

Names and Identifiers

Registration numbers

PubChem CID

CAS Number

Wikipedia Title

Chemspider ID