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126594-66-9 molecular structure
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1-(2-hydroxyethyl)-7-(hydroxymethyl)-2-oxabicyclo[2.2.1]heptan-7-ol

ChemBase ID: 305087
Molecular Formular: C9H16O4
Molecular Mass: 188.22094
Monoisotopic Mass: 188.10485899
SMILES and InChIs

SMILES:
O1CC2C(C1(CC2)CCO)(CO)O
Canonical SMILES:
OCCC12CCC(C2(O)CO)CO1
InChI:
InChI=1S/C9H16O4/c10-4-3-8-2-1-7(5-13-8)9(8,12)6-11/h7,10-12H,1-6H2
InChIKey:
ZTVGFVPGILCAPR-UHFFFAOYSA-N

Cite this record

CBID:305087 http://www.chembase.cn/molecule-305087.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-hydroxyethyl)-7-(hydroxymethyl)-2-oxabicyclo[2.2.1]heptan-7-ol
IUPAC Traditional name
1-(2-hydroxyethyl)-7-(hydroxymethyl)-2-oxabicyclo[2.2.1]heptan-7-ol
Synonyms
Cyclocerberidol
CAS Number
126594-66-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
BioBioPha BBP01479
Data Source Data ID Price
BioBioPha
BBP01479 Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.68082  H Acceptors
H Donor LogD (pH = 5.5) -1.5799311 
LogD (pH = 7.4) -1.5799334  Log P -1.5799311 
Molar Refractivity 46.0566 cm3 Polarizability 18.483297 Å3
Polar Surface Area 69.92 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Apperance
Oil expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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