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[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-(octylsulfanyl)oxan-2-yl]methyl acetate
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ChemBase ID:
175828
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Molecular Formular:
C22H36O9S
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Molecular Mass:
476.58084
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Monoisotopic Mass:
476.20800373
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SMILES and InChIs
SMILES:
[C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1COC(=O)C)SCCCCCCCC)OC(=O)C)OC(=O)C)OC(=O)C
Canonical SMILES:
CCCCCCCCS[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/C22H36O9S/c1-6-7-8-9-10-11-12-32-22-21(30-17(5)26)20(29-16(4)25)19(28-15(3)24)18(31-22)13-27-14(2)23/h18-22H,6-13H2,1-5H3/t18-,19-,20+,21-,22+/m1/s1
InChIKey:
XIROMIKWUKFPAA-BDHVOXNPSA-N
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Cite this record
CBID:175828 http://www.chembase.cn/molecule-175828.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-(octylsulfanyl)oxan-2-yl]methyl acetate
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IUPAC Traditional name
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[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-(octylsulfanyl)oxan-2-yl]methyl acetate
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Synonyms
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Octyl 1-Thio-β-D-glucopyranoside Tetraacetate
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Octyl Tetra-2,3,4,6-O-acetyl-β-D-thioglucopyranoside
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CAS 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
Data Source
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Data ID
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Price
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TRC
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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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3.184476
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LogD (pH = 7.4)
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3.184476
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Log P
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3.184476
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Molar Refractivity
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115.7276 cm3
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Polarizability
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47.489464 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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17
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Lipinski's Rule of Five
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true
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PATENTS
PATENTS
PubChem Patent
Google Patent