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[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-(octyloxy)oxan-2-yl]methyl acetate
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ChemBase ID:
146961
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Molecular Formular:
C22H36O10
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Molecular Mass:
460.51524
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Monoisotopic Mass:
460.23084735
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SMILES and InChIs
SMILES:
CCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
Canonical SMILES:
CCCCCCCCO[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/C22H36O10/c1-6-7-8-9-10-11-12-27-22-21(31-17(5)26)20(30-16(4)25)19(29-15(3)24)18(32-22)13-28-14(2)23/h18-22H,6-13H2,1-5H3/t18-,19-,20+,21-,22-/m1/s1
InChIKey:
RNGLREVZONTJLS-QMCAAQAGSA-N
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Cite this record
CBID:146961 http://www.chembase.cn/molecule-146961.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-(octyloxy)oxan-2-yl]methyl acetate
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IUPAC Traditional name
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[(2R,3R,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-(octyloxy)oxan-2-yl]methyl acetate
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Synonyms
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1-O-Octyl-β-D-glucopyranoside 2,3,4,6-tetraacetate
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1-O-辛基-β-D-吡喃葡萄糖苷 2,3,4,6-四乙酸酯
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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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6
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H Donor
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0
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LogD (pH = 5.5)
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2.5772626
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LogD (pH = 7.4)
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2.5772626
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Log P
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2.5772626
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Molar Refractivity
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109.5582 cm3
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Polarizability
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45.156124 Å3
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Polar Surface Area
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123.66 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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DETAILS
DETAILS
Sigma Aldrich
PATENTS
PATENTS
PubChem Patent
Google Patent