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129115-89-5 molecular structure
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[(2R,3R,4R,5S)-3,4-bis(benzyloxy)-5-(hydroxymethyl)oxolan-2-yl]methanol

ChemBase ID: 160656
Molecular Formular: C20H24O5
Molecular Mass: 344.40156
Monoisotopic Mass: 344.16237387
SMILES and InChIs

SMILES:
[C@H]1([C@@H]([C@H](O[C@H]1CO)CO)OCc1ccccc1)OCc1ccccc1
Canonical SMILES:
OC[C@@H]1O[C@@H]([C@H]([C@H]1OCc1ccccc1)OCc1ccccc1)CO
InChI:
InChI=1S/C20H24O5/c21-11-17-19(23-13-15-7-3-1-4-8-15)20(18(12-22)25-17)24-14-16-9-5-2-6-10-16/h1-10,17-22H,11-14H2/t17-,18+,19-,20-/m1/s1
InChIKey:
GCCFBDFJFARWGD-IYWMVGAKSA-N

Cite this record

CBID:160656 http://www.chembase.cn/molecule-160656.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(2R,3R,4R,5S)-3,4-bis(benzyloxy)-5-(hydroxymethyl)oxolan-2-yl]methanol
IUPAC Traditional name
[(2R,3R,4R,5S)-3,4-bis(benzyloxy)-5-(hydroxymethyl)oxolan-2-yl]methanol
Synonyms
2,5-Anhydro-3,4-bis-O-(phenylmethyl)-D-glucitol
2,5-Anhydro-3,4-dibenzyl-D-glucitol
CAS Number
129115-89-5
PubChem SID
162254791
PubChem CID
11210109

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A637850 external link Add to cart
PubChem 11210109 external link
Data Source Data ID Price
TRC
A637850 external link Add to cart Please log in.
Data Source Data ID
PubChem 11210109 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.286693  H Acceptors
H Donor LogD (pH = 5.5) 2.166884 
LogD (pH = 7.4) 2.166884  Log P 2.166884 
Molar Refractivity 93.6211 cm3 Polarizability 37.235935 Å3
Polar Surface Area 68.15 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ether expand Show data source
Apperance
Yellow Oil expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A637850 external link
Protected D-Glucitol.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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