2,5,7-trioxabicyclo[2.2.1]heptane

C4H6O3 — CID 146477270

IUPAC2,5,7-trioxabicyclo[2.2.1]heptane
SMILESC1OC2COC1O2
InChIInChI=1S/C4H6O3/c1-3-6-2-4(5-1)7-3/h3-4H,1-2H2
InChIKeyZCWULCRRSJYHKJ-UHFFFAOYSA-N
MW102.09 g/mol
LogP-0.28
Rot. Bonds

About 2,5,7-trioxabicyclo[2.2.1]heptane

2,5,7-trioxabicyclo[2.2.1]heptane (PubChem CID 146477270) has the molecular formula C4H6O3 and a molecular weight of 102.09 g/mol. Its IUPAC name is 2,5,7-trioxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2,5,7-trioxabicyclo[2.2.1]heptane
PubChem CID146477270
Molecular FormulaC4H6O3
Molecular Weight102.09 g/mol
Exact Mass102.03
IUPAC Name2,5,7-trioxabicyclo[2.2.1]heptane
SMILESC1OC2COC1O2
InChIInChI=1S/C4H6O3/c1-3-6-2-4(5-1)7-3/h3-4H,1-2H2
InChIKeyZCWULCRRSJYHKJ-UHFFFAOYSA-N
XLogP-0.28
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500102.09
LogP ≤ 5-0.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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(1S,5S)-3,6,8-trioxabicyclo[3.2.1]octan-2-one
CID 11819103
(1S,4S,5S)-2,7-dioxabicyclo[2.2.1]heptan-5-ol
CID 91588647
5,5-dimethyl-3,8,9-trioxabicyclo[4.2.1]nonane
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CID 57424736
6,8-dioxabicyclo[3.2.1]octane;ethane
CID 156638289
(1R,2R,3S,5R)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 68732339
(1S,5R)-6,8-dioxabicyclo[3.2.1]octan-3-one
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(1R,5R)-6,8-dioxabicyclo[3.2.1]octan-2-one
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(1R,5S)-3-ethyl-6,8-dioxa-3-azabicyclo[3.2.1]octane
CID 177187358

Frequently Asked Questions

What is the IUPAC name of 2,5,7-trioxabicyclo[2.2.1]heptane?
The IUPAC name of 2,5,7-trioxabicyclo[2.2.1]heptane (CID 146477270) is 2,5,7-trioxabicyclo[2.2.1]heptane.
What is the SMILES notation for 2,5,7-trioxabicyclo[2.2.1]heptane?
The canonical SMILES for 2,5,7-trioxabicyclo[2.2.1]heptane is C1OC2COC1O2.
What is the InChIKey of 2,5,7-trioxabicyclo[2.2.1]heptane?
The InChIKey is ZCWULCRRSJYHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O3/c1-3-6-2-4(5-1)7-3/h3-4H,1-2H2.
What are the key properties of 2,5,7-trioxabicyclo[2.2.1]heptane?
2,5,7-trioxabicyclo[2.2.1]heptane has a molecular weight of 102.09 g/mol, XLogP of -0.28, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,7-trioxabicyclo[2.2.1]heptane is sourced from PubChem (CID 146477270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).