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7660-25-5 molecular structure
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(2S,3S,4R,5S)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol

ChemBase ID: 2290
Molecular Formular: C6H12O6
Molecular Mass: 180.15588
Monoisotopic Mass: 180.0633881
SMILES and InChIs

SMILES:
OC[C@]1(O)OC[C@H](O)[C@@H](O)[C@@H]1O
Canonical SMILES:
OC[C@]1(O)OC[C@@H]([C@H]([C@@H]1O)O)O
InChI:
InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6-/m0/s1
InChIKey:
LKDRXBCSQODPBY-FSIIMWSLSA-N

Cite this record

CBID:2290 http://www.chembase.cn/molecule-2290.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3S,4R,5S)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol
IUPAC Traditional name
β-L-sorbopyranose
Synonyms
Beta-D-Fructopyranose
CAS Number
7660-25-5
PubChem SID
46505700
160965743
PubChem CID
6992107

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 10.291031  H Acceptors
H Donor LogD (pH = 5.5) -2.7580063 
LogD (pH = 7.4) -2.7585566  Log P -2.7579994 
Molar Refractivity 36.3608 cm3 Polarizability 15.155883 Å3
Polar Surface Area 110.38 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P -2.51  LOG S 0.82 
Solubility (Water) 1.19e+03 g/l 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

DrugBank DrugBank
DrugBank - DB02561 external link
Drug information: experimental

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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