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52630-80-5 molecular structure
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(1R,2S,5R)-6,8-dioxabicyclo[3.2.1]oct-3-en-2-ol

ChemBase ID: 160653
Molecular Formular: C6H8O3
Molecular Mass: 128.12592
Monoisotopic Mass: 128.04734412
SMILES and InChIs

SMILES:
C1O[C@@H]2C=C[C@@H]([C@H]1O2)O
Canonical SMILES:
O[C@H]1C=C[C@@H]2O[C@H]1CO2
InChI:
InChI=1S/C6H8O3/c7-4-1-2-6-8-3-5(4)9-6/h1-2,4-7H,3H2/t4-,5+,6+/m0/s1
InChIKey:
JUEHHXVLFOIJJJ-KVQBGUIXSA-N

Cite this record

CBID:160653 http://www.chembase.cn/molecule-160653.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,2S,5R)-6,8-dioxabicyclo[3.2.1]oct-3-en-2-ol
IUPAC Traditional name
(1R,2S,5R)-6,8-dioxabicyclo[3.2.1]oct-3-en-2-ol
Synonyms
1,6-Anhydro-2,3-dideoxy-β-DL-erythro-Hex-2-enopyranose
1,6-Anhydro-2,3-dideoxy-β-erythro-hex-2-enopyranose
CAS Number
52630-80-5
PubChem SID
162254788
PubChem CID
10942437

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A637815 external link Add to cart
PubChem 10942437 external link
Data Source Data ID Price
TRC
A637815 external link Add to cart Please log in.
Data Source Data ID
PubChem 10942437 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.726582  H Acceptors
H Donor LogD (pH = 5.5) 0.017049909 
LogD (pH = 7.4) 0.017049707  Log P 0.017049912 
Molar Refractivity 30.8069 cm3 Polarizability 12.15364 Å3
Polar Surface Area 38.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Oil expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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