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51246-91-4 molecular structure
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(1R,4R,5R,6R)-2,7-dioxabicyclo[2.2.1]heptane-5,6-diol

ChemBase ID: 130218
Molecular Formular: C5H8O4
Molecular Mass: 132.11462
Monoisotopic Mass: 132.04225874
SMILES and InChIs

SMILES:
O[C@@H]1[C@@H](O)[C@H]2O[C@@H]1CO2
Canonical SMILES:
O[C@H]1[C@@H]2OC[C@H]([C@@H]1O)O2
InChI:
InChI=1S/C5H8O4/c6-3-2-1-8-5(9-2)4(3)7/h2-7H,1H2/t2-,3+,4-,5-/m1/s1
InChIKey:
OYJJPEGOLXZHDM-KKQCNMDGSA-N

Cite this record

CBID:130218 http://www.chembase.cn/molecule-130218.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,4R,5R,6R)-2,7-dioxabicyclo[2.2.1]heptane-5,6-diol
IUPAC Traditional name
xylosan
Synonyms
1,4-Anhydro-α-D-xylopyranose
Xylosan
CAS Number
51246-91-4
PubChem SID
162224498
PubChem CID
171001
Chemspider ID
149498
Wikipedia Title
Xylosan

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.27926  H Acceptors
H Donor LogD (pH = 5.5) -1.1405008 
LogD (pH = 7.4) -1.1405064  Log P -1.1405007 
Molar Refractivity 26.4508 cm3 Polarizability 11.299419 Å3
Polar Surface Area 58.92 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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