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67831-42-9 molecular structure
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(2R,3R,4S,5R,6R)-4,5,6-tris(benzyloxy)-2-[(benzyloxy)methyl]oxan-3-ol

ChemBase ID: 161910
Molecular Formular: C34H36O6
Molecular Mass: 540.64604
Monoisotopic Mass: 540.25118887
SMILES and InChIs

SMILES:
[C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1COCc1ccccc1)OCc1ccccc1)OCc1ccccc1)OCc1ccccc1)O
Canonical SMILES:
O[C@@H]1[C@H](COCc2ccccc2)O[C@H]([C@H]([C@H]1OCc1ccccc1)OCc1ccccc1)OCc1ccccc1
InChI:
InChI=1S/C34H36O6/c35-31-30(25-36-21-26-13-5-1-6-14-26)40-34(39-24-29-19-11-4-12-20-29)33(38-23-28-17-9-3-10-18-28)32(31)37-22-27-15-7-2-8-16-27/h1-20,30-35H,21-25H2/t30-,31-,32+,33-,34-/m1/s1
InChIKey:
HYZRJGYIUDQFSY-BGSSSCFASA-N

Cite this record

CBID:161910 http://www.chembase.cn/molecule-161910.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3R,4S,5R,6R)-4,5,6-tris(benzyloxy)-2-[(benzyloxy)methyl]oxan-3-ol
IUPAC Traditional name
(2R,3R,4S,5R,6R)-4,5,6-tris(benzyloxy)-2-[(benzyloxy)methyl]oxan-3-ol
Synonyms
Phenylmethyl 2,3,6-Tris-O-(phenylmethyl)-β-D-glucopyranoside
Benzyl 2,3,6-Tri-O-benzyl-β-D-glucopyranoside
Benzyl 2,3,6-Tri-O-benzyl-β-D-glucopyranoside
CAS Number
67831-42-9
PubChem SID
162256045
PubChem CID
11124400

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC B315875 external link Add to cart
PubChem 11124400 external link
Data Source Data ID Price
TRC
B315875 external link Add to cart Please log in.
Data Source Data ID
PubChem 11124400 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.046154  H Acceptors
H Donor LogD (pH = 5.5) 6.5378594 
LogD (pH = 7.4) 6.5378585  Log P 6.5378594 
Molar Refractivity 153.3786 cm3 Polarizability 60.869522 Å3
Polar Surface Area 66.38 Å2 Rotatable Bonds 13 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Apperance
White Powder expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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