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3396-99-4 molecular structure
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(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol

ChemBase ID: 155148
Molecular Formular: C7H14O6
Molecular Mass: 194.18246
Monoisotopic Mass: 194.07903817
SMILES and InChIs

SMILES:
CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O
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-PZRMXXKTSA-N

Cite this record

CBID:155148 http://www.chembase.cn/molecule-155148.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
IUPAC Traditional name
methyl α-galactoside
Synonyms
Methyl α-D-galactoside
Methyl α-D-galactopyranoside
(2R,3R,4S,5R,6S)-2-(Hydroxymethyl)-6-methoxytetrahydro-2H-pyran-3,4,5-triol
1-O-Methyl-α-D-galactopyranoside
Methyl α-Galactopyranoside
NSC 33684
Methyl α-D-Galactopyranoside
CAS Number
3396-99-4
EC Number
222-251-7
MDL Number
MFCD00064085
Beilstein Number
81570
PubChem SID
24896637
162249286
24885022
PubChem CID
76935

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 76935 external link

CALCULATED PROPERTIES

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 cm3 Polarizability 17.016506 Å3
Polar Surface Area 99.38 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Clear Colourless Solution at 400 mg Plus 4 ml of Water expand Show data source
Apperance
White Powder expand Show data source
Melting Point
116-117 °C(lit.) expand Show data source
79-101°C expand Show data source
Optical Rotation
[α]20/D +169±3°, c = 1.5% in methanol expand Show data source
MSDS Link
Download expand Show data source
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
Storage Temperature
2-8°C expand Show data source
Purity
≥98.0% (sum of enantiomers, HPLC) expand Show data source
95+% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Impurities
~8.5% water expand Show data source
Empirical Formula (Hill Notation)
C7H14O6 expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M305500 external link
Methyl α-D-Galactopyranoside shows the most potent inhibitory activities toward the Debaryomyces hansenii UFV-1.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • McCarter, J., et al.: Biochem. J., 286, 721 (1992)
  • • Namchuk, M., et al.: Biochemistry, 34, 16194 (1992)
  • • Viana, P., et al.: Food Chem., 103, 331 (1992)
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PATENTS

PATENTS

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INTERNET

INTERNET

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