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MFCD11226853 molecular structure
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3,7-dioxabicyclo[4.1.0]heptane

ChemBase ID: 270159
Molecular Formular: C5H8O2
Molecular Mass: 100.11582
Monoisotopic Mass: 100.0524295
SMILES and InChIs

SMILES:
O1C2C1CCOC2
Canonical SMILES:
O1CCC2C(C1)O2
InChI:
InChI=1S/C5H8O2/c1-2-6-3-5-4(1)7-5/h4-5H,1-3H2
InChIKey:
XGDSKVZBNGTARC-UHFFFAOYSA-N

Cite this record

CBID:270159 http://www.chembase.cn/molecule-270159.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,7-dioxabicyclo[4.1.0]heptane
IUPAC Traditional name
3,7-dioxabicyclo[4.1.0]heptane
Synonyms
3,7-dioxabicyclo[4.1.0]heptane
MDL Number
MFCD11226853
PubChem SID
164326069
PubChem CID
12022131

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-68902 external link Add to cart Please log in.
Data Source Data ID
PubChem 12022131 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.085982084  LogD (pH = 7.4) -0.085982084 
Log P -0.085982084  Molar Refractivity 24.3238 cm3
Polarizability 9.90221 Å3 Polar Surface Area 21.76 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
-0.714 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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