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3866-62-4 molecular structure
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(2S,3R,4S,5S,6R)-3,4,5-tris(benzyloxy)-6-[(benzyloxy)methyl]oxan-2-yl acetate

ChemBase ID: 159473
Molecular Formular: C36H38O7
Molecular Mass: 582.68272
Monoisotopic Mass: 582.26175356
SMILES and InChIs

SMILES:
[C@H]1([C@@H]([C@@H]([C@@H](O[C@H]1COCc1ccccc1)OC(=O)C)OCc1ccccc1)OCc1ccccc1)OCc1ccccc1
Canonical SMILES:
CC(=O)O[C@@H]1O[C@@H](COCc2ccccc2)[C@@H]([C@@H]([C@@H]1OCc1ccccc1)OCc1ccccc1)OCc1ccccc1
InChI:
InChI=1S/C36H38O7/c1-27(37)42-36-35(41-25-31-20-12-5-13-21-31)34(40-24-30-18-10-4-11-19-30)33(39-23-29-16-8-3-9-17-29)32(43-36)26-38-22-28-14-6-2-7-15-28/h2-21,32-36H,22-26H2,1H3/t32-,33+,34+,35-,36-/m1/s1
InChIKey:
YYFLBSFJOGQSRA-FGZSBDNFSA-N

Cite this record

CBID:159473 http://www.chembase.cn/molecule-159473.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3R,4S,5S,6R)-3,4,5-tris(benzyloxy)-6-[(benzyloxy)methyl]oxan-2-yl acetate
IUPAC Traditional name
(2S,3R,4S,5S,6R)-3,4,5-tris(benzyloxy)-6-[(benzyloxy)methyl]oxan-2-yl acetate
Synonyms
1-Acetate-2,3,4,6-tetrakis-O-(phenylmethyl)-β-D-galactopyranose
2,3,4,6-Tetra-O-benzyl-β-D-galactopyranose Acetate
1-O-Acetyl- 2,3,4,6-tetra-O-benzyl-β-D-galactopyranose
CAS Number
3866-62-4
PubChem SID
162253608
PubChem CID
13833672

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A188485 external link Add to cart
PubChem 13833672 external link
Data Source Data ID Price
TRC
A188485 external link Add to cart Please log in.
Data Source Data ID
PubChem 13833672 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.978985  LogD (pH = 7.4) 6.978985 
Log P 6.978985  Molar Refractivity 162.5301 cm3
Polarizability 64.69249 Å3 Polar Surface Area 72.45 Å2
Rotatable Bonds 15  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Ethyl Acetate expand Show data source
Methanol, expand Show data source
Apperance
White Crystalline Solid expand Show data source
Melting Point
100-101°C 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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