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(3R,4S,6S)-2-(hydroxymethyl)-6-{[(2R,4S,5R)-2,3,5-trihydroxyoxan-4-yl]oxy}oxane-3,4,5-triol
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ChemBase ID:
169543
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Molecular Formular:
C11H20O10
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Molecular Mass:
312.2705
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Monoisotopic Mass:
312.10564684
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SMILES and InChIs
SMILES:
[C@H]1([C@@H](C([C@@H](OC1CO)O[C@H]1[C@@H](CO[C@H](C1O)O)O)O)O)O
Canonical SMILES:
OCC1O[C@@H](O[C@H]2[C@H](O)CO[C@H](C2O)O)C([C@H]([C@H]1O)O)O
InChI:
InChI=1S/C11H20O10/c12-1-4-5(14)6(15)7(16)11(20-4)21-9-3(13)2-19-10(18)8(9)17/h3-18H,1-2H2/t3-,4?,5+,6+,7?,8?,9+,10-,11+/m1/s1
InChIKey:
XSXQXHMPBBNYRD-XXSRBRJJSA-N
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Cite this record
CBID:169543 http://www.chembase.cn/molecule-169543.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(3R,4S,6S)-2-(hydroxymethyl)-6-{[(2R,4S,5R)-2,3,5-trihydroxyoxan-4-yl]oxy}oxane-3,4,5-triol
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IUPAC Traditional name
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(3R,4S,6S)-2-(hydroxymethyl)-6-{[(2R,4S,5R)-2,3,5-trihydroxyoxan-4-yl]oxy}oxane-3,4,5-triol
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Synonyms
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3-O-β-D-Galactopyranosyl-β-L-arabinopyranose
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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
Acid pKa
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11.265109
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H Acceptors
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10
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H Donor
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7
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LogD (pH = 5.5)
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-4.0730405
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LogD (pH = 7.4)
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-4.073099
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Log P
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-4.07304
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Molar Refractivity
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62.3742 cm3
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Polarizability
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26.454504 Å3
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Polar Surface Area
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169.3 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent