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35867-25-5 molecular structure
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[(2R,3R,4S,5R,6R)-4,5-bis(acetyloxy)-6-{[(2S,3S,4R,5R)-3,4-bis(acetyloxy)-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxyoxan-2-yl]methyl acetate

ChemBase ID: 176288
Molecular Formular: C22H32O16
Molecular Mass: 552.47988
Monoisotopic Mass: 552.16903494
SMILES and InChIs

SMILES:
[C@@H]1([C@@H]([C@@H]([C@H](O[C@H]1COC(=O)C)O[C@]1([C@H]([C@H]([C@H](O1)CO)OC(=O)C)OC(=O)C)CO)OC(=O)C)OC(=O)C)O
Canonical SMILES:
OC[C@H]1O[C@@]([C@H]([C@H]1OC(=O)C)OC(=O)C)(CO)O[C@H]1O[C@@H](COC(=O)C)[C@H]([C@@H]([C@@H]1OC(=O)C)OC(=O)C)O
InChI:
InChI=1S/C22H32O16/c1-9(25)31-7-15-16(30)18(33-11(3)27)19(34-12(4)28)21(36-15)38-22(8-24)20(35-13(5)29)17(32-10(2)26)14(6-23)37-22/h14-21,23-24,30H,6-8H2,1-5H3/t14-,15-,16-,17-,18+,19-,20+,21-,22+/m1/s1
InChIKey:
AHLIHMGXFJRKSY-ZQNATQRZSA-N

Cite this record

CBID:176288 http://www.chembase.cn/molecule-176288.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-bis(acetyloxy)-6-{[(2S,3S,4R,5R)-3,4-bis(acetyloxy)-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxyoxan-2-yl]methyl acetate
IUPAC Traditional name
[(2R,3R,4S,5R,6R)-4,5-bis(acetyloxy)-6-{[(2S,3S,4R,5R)-3,4-bis(acetyloxy)-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxyoxan-2-yl]methyl acetate
Synonyms
2,3,3',4',6-Penta-O-acetylsucrose
CAS Number
35867-25-5
PubChem SID
164232198
PubChem CID
13828130

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC P230160 external link Add to cart
PubChem 13828130 external link
Data Source Data ID Price
TRC
P230160 external link Add to cart Please log in.
Data Source Data ID
PubChem 13828130 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.886397  H Acceptors 11 
H Donor LogD (pH = 5.5) -2.3232079 
LogD (pH = 7.4) -2.3232093  Log P -2.3232079 
Molar Refractivity 114.5316 cm3 Polarizability 48.229603 Å3
Polar Surface Area 219.88 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
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Apperance
White Solid 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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