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7115-19-7 molecular structure
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(2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

ChemBase ID: 173874
Molecular Formular: C13H24O11
Molecular Mass: 356.32306
Monoisotopic Mass: 356.13186159
SMILES and InChIs

SMILES:
[C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1CO)O[C@H]1[C@@H]([C@@H](O[C@@H]([C@H]1O)OC)CO)O)O)O)O
Canonical SMILES:
CO[C@H]1O[C@@H](CO)[C@H]([C@@H]([C@@H]1O)O[C@@H]1O[C@@H](CO)[C@H]([C@@H]([C@@H]1O)O)O)O
InChI:
InChI=1S/C13H24O11/c1-21-12-10(20)11(7(17)5(3-15)22-12)24-13-9(19)8(18)6(16)4(2-14)23-13/h4-20H,2-3H2,1H3/t4-,5-,6-,7-,8+,9-,10-,11+,12+,13+/m1/s1
InChIKey:
WOKXHOIRHHAHDA-FCSQJVOZSA-N

Cite this record

CBID:173874 http://www.chembase.cn/molecule-173874.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
IUPAC Traditional name
(2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Synonyms
Methyl 3-O-β-D-Glucopyranosyl-α-D-glucopyranoside
Methyl α-D-laminaribioside
CAS Number
7115-19-7
PubChem SID
164229784
PubChem CID
71750413

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M315475 external link Add to cart
PubChem 71750413 external link
Data Source Data ID Price
TRC
M315475 external link Add to cart Please log in.
Data Source Data ID
PubChem 71750413 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.940494  H Acceptors 11 
H Donor LogD (pH = 5.5) -4.0602484 
LogD (pH = 7.4) -4.060261  Log P -4.0602484 
Molar Refractivity 73.0879 cm3 Polarizability 30.830313 Å3
Polar Surface Area 178.53 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Water expand Show data source
Apperance
WHite Solid expand Show data source
Melting Point
180-181°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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