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50-99-7 molecular structure
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(2S,3S,4R,5R,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

ChemBase ID: 2120
Molecular Formular: C6H12O6
Molecular Mass: 180.15588
Monoisotopic Mass: 180.0633881
SMILES and InChIs

SMILES:
OC[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O
Canonical SMILES:
OC[C@@H]1O[C@H](O)[C@H]([C@@H]([C@H]1O)O)O
InChI:
InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m0/s1
InChIKey:
WQZGKKKJIJFFOK-QYESYBIKSA-N

Cite this record

CBID:2120 http://www.chembase.cn/molecule-2120.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3S,4R,5R,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
IUPAC Traditional name
β-L-glucose
Synonyms
Beta-D-Glucose
CAS Number
50-99-7
PubChem SID
46505414
160965574
PubChem CID
6992084

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 11.298101  H Acceptors
H Donor LogD (pH = 5.5) -2.93254 
LogD (pH = 7.4) -2.932594  Log P -2.9325392 
Molar Refractivity 35.9234 cm3 Polarizability 15.155883 Å3
Polar Surface Area 110.38 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P -2.57  LOG S 0.64 
Solubility (Water) 7.82e+02 g/l 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Solubility
1200 mg/mL at 30 oC [MULLIN,JW (1972)] expand Show data source
Hydrophobicity(logP)
-3.24 [SANGSTER (1994)] expand Show data source

DETAILS

DETAILS

DrugBank DrugBank
DrugBank - DB02379 external link
Item Information
Drug Groups experimental
Description A primary source of energy for living organisms. It is naturally occurring and is found in fruits and other parts of plants in its free state. It is used therapeutically in fluid and nutrient replacement. [PubChem]

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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