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709-50-2 molecular structure
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(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol

ChemBase ID: 1418
Molecular Formular: C7H14O6
Molecular Mass: 194.18246
Monoisotopic Mass: 194.07903817
SMILES and InChIs

SMILES:
CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Canonical SMILES:
CO[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
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-/m1/s1
InChIKey:
HOVAGTYPODGVJG-XUUWZHRGSA-N

Cite this record

CBID:1418 http://www.chembase.cn/molecule-1418.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
IUPAC Traditional name
methyl β-d-glucoside
O1-methyl-glucose
Brand Name
Beta-methyl-d-glucoside
M0779_SIGMA
MGL
Methyl beta-d-glucopyranoside
Methyl beta-d-glucoside
Methyl-beta-d-glucopyranoside
Synonyms
β-Methyl-D-glucoside hemihydrate
Methyl-β-D-glucopyranoside hemihydrate
Methyl β-D-glucoside
Methyl β-D-glucopyranoside
O1-Methyl-Glucose
1-O-Methyl-β-D-glucopyranoside
NSC 403457
Methyl β-D-Glucopyranoside
CAS Number
709-50-2
7000-27-3
EC Number
211-909-9
MDL Number
MFCD00006602
Beilstein Number
81567
PubChem SID
160964878
24896570
24885055
46507087
PubChem CID
445238

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
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 cm3 Polarizability 17.016506 Å3
Polar Surface Area 99.38 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P -2.49  LOG S 0.65 
Solubility (Water) 8.62e+02 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
H2O: soluble0.1 g/mL, clear, colorless expand Show data source
Methanol expand Show data source
Water expand Show data source
Apperance
White to Off-White Solid expand Show data source
Melting Point
103-105°C expand Show data source
107-111 °C expand Show data source
Optical Rotation
[α]20/D -33±1°, c = 10% in H2O expand Show data source
Storage Condition
-20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥99% (HPLC and GC) expand Show data source
≥99.0% (sum of enantiomers, HPLC) expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C7H14O6 · 0.5H2O expand Show data source

DETAILS

DETAILS

DrugBank DrugBank Sigma Aldrich Sigma Aldrich
DrugBank - DB01642 external link
Drug information: experimental
Sigma Aldrich - 66950 external link
Application
Methyl-β-D-glucopyranoside is used as a starting material for the biosynthesis of long-chain alkyl glucosides. Methyl-β-D-glucopyranoside is used as a substrate to identify, differentiate and characterize β-D-glucosidase(s).

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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