2-oxatetracyclo[4.2.0.01,3.05,7]octane

C7H8O — CID 123542204

IUPAC2-oxatetracyclo[4.2.0.01,3.05,7]octane
SMILESC1C2C3CC4(OC14)C23
InChIInChI=1S/C7H8O/c1-3-4-2-7(6(3)4)5(1)8-7/h3-6H,1-2H2
InChIKeyQIYZGJHDZWBHTN-UHFFFAOYSA-N
MW108.14 g/mol
LogP0.79
Rot. Bonds

About 2-oxatetracyclo[4.2.0.01,3.05,7]octane

2-oxatetracyclo[4.2.0.01,3.05,7]octane (PubChem CID 123542204) has the molecular formula C7H8O and a molecular weight of 108.14 g/mol. Its IUPAC name is 2-oxatetracyclo[4.2.0.01,3.05,7]octane.

Molecular Properties

Compound Name2-oxatetracyclo[4.2.0.01,3.05,7]octane
PubChem CID123542204
Molecular FormulaC7H8O
Molecular Weight108.14 g/mol
Exact Mass108.06
IUPAC Name2-oxatetracyclo[4.2.0.01,3.05,7]octane
SMILESC1C2C3CC4(OC14)C23
InChIInChI=1S/C7H8O/c1-3-4-2-7(6(3)4)5(1)8-7/h3-6H,1-2H2
InChIKeyQIYZGJHDZWBHTN-UHFFFAOYSA-N
XLogP0.79
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.14
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-oxatetracyclo[4.2.0.01,3.05,7]octane?
The IUPAC name of 2-oxatetracyclo[4.2.0.01,3.05,7]octane (CID 123542204) is 2-oxatetracyclo[4.2.0.01,3.05,7]octane.
What is the SMILES notation for 2-oxatetracyclo[4.2.0.01,3.05,7]octane?
The canonical SMILES for 2-oxatetracyclo[4.2.0.01,3.05,7]octane is C1C2C3CC4(OC14)C23.
What is the InChIKey of 2-oxatetracyclo[4.2.0.01,3.05,7]octane?
The InChIKey is QIYZGJHDZWBHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O/c1-3-4-2-7(6(3)4)5(1)8-7/h3-6H,1-2H2.
What are the key properties of 2-oxatetracyclo[4.2.0.01,3.05,7]octane?
2-oxatetracyclo[4.2.0.01,3.05,7]octane has a molecular weight of 108.14 g/mol, XLogP of 0.79, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxatetracyclo[4.2.0.01,3.05,7]octane is sourced from PubChem (CID 123542204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).