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[(2R,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-(methylsulfanyl)oxan-2-yl]methyl acetate
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ChemBase ID:
155096
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Molecular Formular:
C15H22O9S
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Molecular Mass:
378.39478
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Monoisotopic Mass:
378.09845328
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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
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Cite this record
CBID:155096 http://www.chembase.cn/molecule-155096.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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[(2R,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-(methylsulfanyl)oxan-2-yl]methyl acetate
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IUPAC Traditional name
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[(2R,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-(methylsulfanyl)oxan-2-yl]methyl acetate
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Synonyms
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Methyl 2,3,4,6-tetra-O-acetyl-β-D-thiogalactopyranoside
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
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5
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H Donor
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0
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LogD (pH = 5.5)
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0.18608014
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LogD (pH = 7.4)
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0.18608014
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Log P
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0.18608014
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Molar Refractivity
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83.4008 cm3
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Polarizability
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34.73691 Å3
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Polar Surface Area
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114.43 Å2
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Rotatable Bonds
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10
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Lipinski's Rule of Five
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true
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PATENTS
PATENTS
PubChem Patent
Google Patent