CAS 34004-14-3|CAS 25281-48-5|O1-Methyl-Mannose|(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol|β-methyl-D-galactoside|Alpha-methyl-D-galactoside|1-O-Methyl-Alpha-D-Mannose|Beta-Methy...

General Information

Structure

Molecular Formula

C₇H₁₄O₆

Molecular Mass

194.18246

Exact Mass

194.07903817

Charge

InChI

InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4-,5+,6-,7-/m0/s1

InChIKey

HOVAGTYPODGVJG-ZYNSJIGGSA-N

Canonic Smiles

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

Isomeric Smiles

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

Calculated Properties

JChem

Acid pKa

12.211393

H Acceptors

H Donor

LogD (pH = 5.5)

-2.2894127

LogD (pH = 7.4)

-2.2894194

Log P

-2.2894127

Molar Refractivity

40.6746

Polarizability

17.016506

Polar Surface Area

99.38

Rotatable Bonds

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

-2.49

LOG S

0.65

Solubility (Water)

8.62e+02 g/l

Data Source

Academic Data

Data Source

Names and Identifiers

Synonyms

O1-Methyl-MannoseAlpha-methyl-D-galactoside1-O-Methyl-Alpha-D-MannoseBeta-Methyl-D-GalactosideMethyl-Beta-Galactose

IUPAC name

(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol

IUPAC Traditional name

β-methyl-D-galactoside

Names and Identifiers

Registration numbers

CAS Number

34004-14-325281-48-5

PubChem CID

6997328

PubChem SID

160965202

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

DrugBank

DB01979