3,8,9-trioxabicyclo[4.2.1]nonane

C6H10O3 — CID 543173

IUPAC3,8,9-trioxabicyclo[4.2.1]nonane
SMILESC1CC2COC(CO1)O2
InChIInChI=1S/C6H10O3/c1-2-7-4-6-8-3-5(1)9-6/h5-6H,1-4H2
InChIKeyOMEKJJWXROOOSK-UHFFFAOYSA-N
MW130.14 g/mol
LogP0.15
Rot. Bonds

About 3,8,9-trioxabicyclo[4.2.1]nonane

3,8,9-trioxabicyclo[4.2.1]nonane (PubChem CID 543173) has the molecular formula C6H10O3 and a molecular weight of 130.14 g/mol. Its IUPAC name is 3,8,9-trioxabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name3,8,9-trioxabicyclo[4.2.1]nonane
PubChem CID543173
Molecular FormulaC6H10O3
Molecular Weight130.14 g/mol
Exact Mass130.06
IUPAC Name3,8,9-trioxabicyclo[4.2.1]nonane
SMILESC1CC2COC(CO1)O2
InChIInChI=1S/C6H10O3/c1-2-7-4-6-8-3-5(1)9-6/h5-6H,1-4H2
InChIKeyOMEKJJWXROOOSK-UHFFFAOYSA-N
XLogP0.15
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.14
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,8,9-trioxabicyclo[4.2.1]nonane?
The IUPAC name of 3,8,9-trioxabicyclo[4.2.1]nonane (CID 543173) is 3,8,9-trioxabicyclo[4.2.1]nonane.
What is the SMILES notation for 3,8,9-trioxabicyclo[4.2.1]nonane?
The canonical SMILES for 3,8,9-trioxabicyclo[4.2.1]nonane is C1CC2COC(CO1)O2.
What is the InChIKey of 3,8,9-trioxabicyclo[4.2.1]nonane?
The InChIKey is OMEKJJWXROOOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3/c1-2-7-4-6-8-3-5(1)9-6/h5-6H,1-4H2.
What are the key properties of 3,8,9-trioxabicyclo[4.2.1]nonane?
3,8,9-trioxabicyclo[4.2.1]nonane has a molecular weight of 130.14 g/mol, XLogP of 0.15, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8,9-trioxabicyclo[4.2.1]nonane is sourced from PubChem (CID 543173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).