4-oxatricyclo[4.2.1.03,9]nona-1(9),2,5,7-tetraene

C8H4O — CID 154926700

IUPAC4-oxatricyclo[4.2.1.03,9]nona-1(9),2,5,7-tetraene
SMILESC1=Cc2coc3c2=C1C=3
InChIInChI=1S/C8H4O/c1-2-6-4-9-7-3-5(1)8(6)7/h1-4H
InChIKeyTUVWHSYHMIAOKL-UHFFFAOYSA-N
MW116.12 g/mol
LogP0.25
Rot. Bonds

About 4-oxatricyclo[4.2.1.03,9]nona-1(9),2,5,7-tetraene

4-oxatricyclo[4.2.1.03,9]nona-1(9),2,5,7-tetraene (PubChem CID 154926700) has the molecular formula C8H4O and a molecular weight of 116.12 g/mol. Its IUPAC name is 4-oxatricyclo[4.2.1.03,9]nona-1(9),2,5,7-tetraene.

Molecular Properties

Compound Name4-oxatricyclo[4.2.1.03,9]nona-1(9),2,5,7-tetraene
PubChem CID154926700
Molecular FormulaC8H4O
Molecular Weight116.12 g/mol
Exact Mass116.03
IUPAC Name4-oxatricyclo[4.2.1.03,9]nona-1(9),2,5,7-tetraene
SMILESC1=Cc2coc3c2=C1C=3
InChIInChI=1S/C8H4O/c1-2-6-4-9-7-3-5(1)8(6)7/h1-4H
InChIKeyTUVWHSYHMIAOKL-UHFFFAOYSA-N
XLogP0.25
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.12
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-oxatricyclo[4.2.1.03,9]nona-1(9),2,5,7-tetraene?
The IUPAC name of 4-oxatricyclo[4.2.1.03,9]nona-1(9),2,5,7-tetraene (CID 154926700) is 4-oxatricyclo[4.2.1.03,9]nona-1(9),2,5,7-tetraene.
What is the SMILES notation for 4-oxatricyclo[4.2.1.03,9]nona-1(9),2,5,7-tetraene?
The canonical SMILES for 4-oxatricyclo[4.2.1.03,9]nona-1(9),2,5,7-tetraene is C1=Cc2coc3c2=C1C=3.
What is the InChIKey of 4-oxatricyclo[4.2.1.03,9]nona-1(9),2,5,7-tetraene?
The InChIKey is TUVWHSYHMIAOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4O/c1-2-6-4-9-7-3-5(1)8(6)7/h1-4H.
What are the key properties of 4-oxatricyclo[4.2.1.03,9]nona-1(9),2,5,7-tetraene?
4-oxatricyclo[4.2.1.03,9]nona-1(9),2,5,7-tetraene has a molecular weight of 116.12 g/mol, XLogP of 0.25, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxatricyclo[4.2.1.03,9]nona-1(9),2,5,7-tetraene is sourced from PubChem (CID 154926700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).