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(2R,3R,4S,5R,6R)-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxane-2,3,4,5-tetrol
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ChemBase ID:
129298
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Molecular Formular:
C12H22O10
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Molecular Mass:
326.29708
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Monoisotopic Mass:
326.1212969
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SMILES and InChIs
SMILES:
O(C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@@H]1O[C@H]([C@H](O)[C@@H](O)[C@H]1O)C
Canonical SMILES:
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@@H]([C@H]([C@H]2O)O)O)[C@@H]([C@@H]([C@H]1O)O)O
InChI:
InChI=1S/C12H22O10/c1-3-5(13)7(15)10(18)12(21-3)20-2-4-6(14)8(16)9(17)11(19)22-4/h3-19H,2H2,1H3/t3-,4+,5-,6-,7+,8-,9+,10+,11+,12+/m0/s1
InChIKey:
OVVGHDNPYGTYIT-PEPLWKDOSA-N
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Cite this record
CBID:129298 http://www.chembase.cn/molecule-129298.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2R,3R,4S,5R,6R)-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxane-2,3,4,5-tetrol
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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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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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11.249682
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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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-3.6564658
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LogD (pH = 7.4)
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-3.6565263
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Log P
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-3.6564648
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Molar Refractivity
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66.793 cm3
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Polarizability
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28.251106 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
Bioassay(PubChem)
DETAILS
DETAILS
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent