4-oxatricyclo[5.2.1.02,6]dec-1(9)-ene-3,5,10-trione

C9H6O4 — CID 91191206

IUPAC4-oxatricyclo[5.2.1.02,6]dec-1(9)-ene-3,5,10-trione
SMILESO=C1C2=CCC1C1C(=O)OC(=O)C21
InChIInChI=1S/C9H6O4/c10-7-3-1-2-4(7)6-5(3)8(11)13-9(6)12/h1,4-6H,2H2
InChIKeyLJGOCWFZTDOSMC-UHFFFAOYSA-N
MW178.14 g/mol
LogP-0.17
Rot. Bonds

About 4-oxatricyclo[5.2.1.02,6]dec-1(9)-ene-3,5,10-trione

4-oxatricyclo[5.2.1.02,6]dec-1(9)-ene-3,5,10-trione (PubChem CID 91191206) has the molecular formula C9H6O4 and a molecular weight of 178.14 g/mol. Its IUPAC name is 4-oxatricyclo[5.2.1.02,6]dec-1(9)-ene-3,5,10-trione.

Molecular Properties

Compound Name4-oxatricyclo[5.2.1.02,6]dec-1(9)-ene-3,5,10-trione
PubChem CID91191206
Molecular FormulaC9H6O4
Molecular Weight178.14 g/mol
Exact Mass178.03
IUPAC Name4-oxatricyclo[5.2.1.02,6]dec-1(9)-ene-3,5,10-trione
SMILESO=C1C2=CCC1C1C(=O)OC(=O)C21
InChIInChI=1S/C9H6O4/c10-7-3-1-2-4(7)6-5(3)8(11)13-9(6)12/h1,4-6H,2H2
InChIKeyLJGOCWFZTDOSMC-UHFFFAOYSA-N
XLogP-0.17
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.14
LogP ≤ 5-0.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-Oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 384298
4-Oxatricyclo[5.2.1.02,6]dec-1(9)-en-10-one
CID 91084393
8-Methyl-3a,4,5,7a-tetrahydro-4,7-methano-2-benzofuran-1,3-dione
CID 102499
4-Oxatricyclo[5.2.1.02,6]dec-1(9)-ene-3,5-dione
CID 57176543
Methyl 2-(3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-8-yl)acetate
CID 58599577
8-Acetyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 59944131
8-Acetyl-4-oxatricyclo[5.2.1.02,6]dec-1(9)-ene-3,5-dione
CID 91222167
8-Methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 118913803
8-Methyl-9-propyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 140263950
8-Ethyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 140263965
8-Propyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 140263973
1,7-Diethyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 141457638

Frequently Asked Questions

What is the IUPAC name of 4-oxatricyclo[5.2.1.02,6]dec-1(9)-ene-3,5,10-trione?
The IUPAC name of 4-oxatricyclo[5.2.1.02,6]dec-1(9)-ene-3,5,10-trione (CID 91191206) is 4-oxatricyclo[5.2.1.02,6]dec-1(9)-ene-3,5,10-trione.
What is the SMILES notation for 4-oxatricyclo[5.2.1.02,6]dec-1(9)-ene-3,5,10-trione?
The canonical SMILES for 4-oxatricyclo[5.2.1.02,6]dec-1(9)-ene-3,5,10-trione is O=C1C2=CCC1C1C(=O)OC(=O)C21.
What is the InChIKey of 4-oxatricyclo[5.2.1.02,6]dec-1(9)-ene-3,5,10-trione?
The InChIKey is LJGOCWFZTDOSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O4/c10-7-3-1-2-4(7)6-5(3)8(11)13-9(6)12/h1,4-6H,2H2.
What are the key properties of 4-oxatricyclo[5.2.1.02,6]dec-1(9)-ene-3,5,10-trione?
4-oxatricyclo[5.2.1.02,6]dec-1(9)-ene-3,5,10-trione has a molecular weight of 178.14 g/mol, XLogP of -0.17, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxatricyclo[5.2.1.02,6]dec-1(9)-ene-3,5,10-trione is sourced from PubChem (CID 91191206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).