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55722-48-0 molecular structure
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[(2R,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-(methylsulfanyl)oxan-2-yl]methyl acetate

ChemBase ID: 155096
Molecular Formular: C15H22O9S
Molecular Mass: 378.39478
Monoisotopic Mass: 378.09845328
SMILES and InChIs

SMILES:
CC(=O)OC[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)SC)OC(=O)C)OC(=O)C)OC(=O)C
Canonical SMILES:
CS[C@@H]1O[C@H](COC(=O)C)[C@@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
InChI:
InChI=1S/C15H22O9S/c1-7(16)20-6-11-12(21-8(2)17)13(22-9(3)18)14(23-10(4)19)15(24-11)25-5/h11-15H,6H2,1-5H3/t11-,12+,13+,14-,15+/m1/s1
InChIKey:
XWFUCHLBRWBKGN-FQKPHLNHSA-N

Cite this record

CBID:155096 http://www.chembase.cn/molecule-155096.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(2R,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-(methylsulfanyl)oxan-2-yl]methyl acetate
IUPAC Traditional name
[(2R,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-(methylsulfanyl)oxan-2-yl]methyl acetate
Synonyms
Methyl 2,3,4,6-tetra-O-acetyl-β-D-thiogalactopyranoside
CAS Number
55722-48-0
MDL Number
MFCD00080806
PubChem SID
24897215
162249234
PubChem CID
10883373

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
M8031 external link Add to cart Please log in.
Data Source Data ID
PubChem 10883373 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.18608014  LogD (pH = 7.4) 0.18608014 
Log P 0.18608014  Molar Refractivity 83.4008 cm3
Polarizability 34.73691 Å3 Polar Surface Area 114.43 Å2
Rotatable Bonds 10  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Empirical Formula (Hill Notation)
C15H22O9S expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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