4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,10-dione

C9H8O3 — CID 130038372

IUPAC4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,10-dione
SMILESO=C1C2C=CC1C1C(=O)OCC21
InChIInChI=1S/C9H8O3/c10-8-4-1-2-5(8)7-6(4)3-12-9(7)11/h1-2,4-7H,3H2
InChIKeyBOCDRMNGIYNUNK-UHFFFAOYSA-N
MW164.16 g/mol
LogP0.16
Rot. Bonds

About 4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,10-dione

4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,10-dione (PubChem CID 130038372) has the molecular formula C9H8O3 and a molecular weight of 164.16 g/mol. Its IUPAC name is 4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,10-dione.

Molecular Properties

Compound Name4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,10-dione
PubChem CID130038372
Molecular FormulaC9H8O3
Molecular Weight164.16 g/mol
Exact Mass164.05
IUPAC Name4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,10-dione
SMILESO=C1C2C=CC1C1C(=O)OCC21
InChIInChI=1S/C9H8O3/c10-8-4-1-2-5(8)7-6(4)3-12-9(7)11/h1-2,4-7H,3H2
InChIKeyBOCDRMNGIYNUNK-UHFFFAOYSA-N
XLogP0.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,10-dione?
The IUPAC name of 4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,10-dione (CID 130038372) is 4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,10-dione.
What is the SMILES notation for 4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,10-dione?
The canonical SMILES for 4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,10-dione is O=C1C2C=CC1C1C(=O)OCC21.
What is the InChIKey of 4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,10-dione?
The InChIKey is BOCDRMNGIYNUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O3/c10-8-4-1-2-5(8)7-6(4)3-12-9(7)11/h1-2,4-7H,3H2.
What are the key properties of 4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,10-dione?
4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,10-dione has a molecular weight of 164.16 g/mol, XLogP of 0.16, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,10-dione is sourced from PubChem (CID 130038372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).