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14048-30-7 molecular structure
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(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4,5,6-trimethoxyoxan-3-ol

ChemBase ID: 179225
Molecular Formular: C9H18O6
Molecular Mass: 222.23562
Monoisotopic Mass: 222.1103383
SMILES and InChIs

SMILES:
[C@@H]1(O[C@H]([C@H]([C@@H]([C@@H]1OC)OC)O)CO)OC
Canonical SMILES:
CO[C@H]1O[C@@H](CO)[C@H]([C@@H]([C@@H]1OC)OC)O
InChI:
InChI=1S/C9H18O6/c1-12-7-6(11)5(4-10)15-9(14-3)8(7)13-2/h5-11H,4H2,1-3H3/t5-,6-,7+,8-,9+/m1/s1
InChIKey:
NTTFSNRBMIOKLX-ZEBDFXRSSA-N

Cite this record

CBID:179225 http://www.chembase.cn/molecule-179225.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)-4,5,6-trimethoxyoxan-3-ol
IUPAC Traditional name
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4,5,6-trimethoxyoxan-3-ol
Synonyms
Methyl 2,3-di-O-methyl-α-D-glucopyranoside
NSC 170212
1,2,3-Tri-O-methyl-α-D-glucopyranose
CAS Number
14048-30-7
PubChem SID
164235135
PubChem CID
84170

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC T796000 external link Add to cart
PubChem 84170 external link
Data Source Data ID Price
TRC
T796000 external link Add to cart Please log in.
Data Source Data ID
PubChem 84170 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.035765  H Acceptors
H Donor LogD (pH = 5.5) -1.0031598 
LogD (pH = 7.4) -1.0031607  Log P -1.0031598 
Molar Refractivity 50.177 cm3 Polarizability 20.763391 Å3
Polar Surface Area 77.38 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
75-77°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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