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(2R,3R,4R)-2,3,5-trihydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}pentanal
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ChemBase ID:
130216
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Molecular Formular:
C10H18O9
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Molecular Mass:
282.24452
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Monoisotopic Mass:
282.09508216
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SMILES and InChIs
SMILES:
C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H](CO)[C@@H]([C@H](C=O)O)O)O)O)O
Canonical SMILES:
OC[C@H]([C@@H]([C@H](C=O)O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O
InChI:
InChI=1S/C10H18O9/c11-1-4(13)7(15)6(2-12)19-10-9(17)8(16)5(14)3-18-10/h1,4-10,12-17H,2-3H2/t4-,5+,6+,7+,8-,9+,10-/m0/s1
InChIKey:
SQNRKWHRVIAKLP-RSZZQXBVSA-N
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Cite this record
CBID:130216 http://www.chembase.cn/molecule-130216.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2R,3R,4R)-2,3,5-trihydroxy-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}pentanal
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IUPAC Traditional name
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Synonyms
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CAS Number
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PubChem SID
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PubChem CID
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Chemspider ID
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MeSH Name
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Wikipedia Title
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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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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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11.683949
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H Acceptors
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9
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H Donor
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6
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LogD (pH = 5.5)
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-4.0785265
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LogD (pH = 7.4)
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-4.078549
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Log P
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-4.0785265
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Molar Refractivity
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57.8339 cm3
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Polarizability
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24.035213 Å3
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Polar Surface Area
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156.91 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
DETAILS
DETAILS
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent