CAS 7216-69-5|BETA-METHYLLACTOSIDE|(2S,3R,4S,5R,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol|@β-methyllactoside|Methyl 4-O-β-...

General Information

Structure

Molecular Formula

C₁₃H₂₄O₁₁

Molecular Mass

356.32306

Exact Mass

356.13186159

Charge

InChI

InChI=1S/C13H24O11/c1-21-12-10(20)8(18)11(5(3-15)23-12)24-13-9(19)7(17)6(16)4(2-14)22-13/h4-20H,2-3H2,1H3/t4-,5-,6+,7+,8-,9-,10-,11-,12-,13+/m1/s1

InChIKey

FHNIYFZSHCGBPP-ABBMIVAOSA-N

Canonic Smiles

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

Isomeric Smiles

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

Calculated Properties

JChem

LogD (pH = 7.4)

-4.06

LogD (pH = 5.5)

-4.06

Log P

-4.06

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

false

Acid pKa

11.94

Polar Surface Area

178.53

Polarizability

32.73

Molar Refractivity

73.09

LOG S

0.56

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

Synonyms

BETA-METHYLLACTOSIDEMethyl 4-O-β-D-galactopyranosyl-β-D-glucopyranosideMethyl β-lactosideβ-D-Gal-[1→4]-β-D-Glc-1→OMemethyl 4-O-beta-D-galactopyranosyl-beta-D-glucopyranosideMethyl lactosideGalbeta1-4GalbetaOMemethyl beta-D-lactopyranosideMethyl-beta-D-lactosideMethyl-beta-lactosidebeta-D-Gal-(1->4)-beta-D-Glc-OMebeta-D-Galp-(1->4)-beta-D-Glcp-OMe

IUPAC name

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

IUPAC Traditional name

@β-methyllactoside methyl lactoside

Names and Identifiers

Registration numbers

PubChem SID

465059572489696816096766887351857

PubChem CID

121942

MDL Number

MFCD00079443