8-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione

C10H8O4 — CID 118913803

IUPAC8-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
SMILESCC1=CC2C(=O)C1C1C(=O)OC(=O)C21
InChIInChI=1S/C10H8O4/c1-3-2-4-6-7(5(3)8(4)11)10(13)14-9(6)12/h2,4-7H,1H3
InChIKeyLUPHGRUXRNMQJZ-UHFFFAOYSA-N
MW192.17 g/mol
LogP0.08
Rot. Bonds

About 8-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione

8-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (PubChem CID 118913803) has the molecular formula C10H8O4 and a molecular weight of 192.17 g/mol. Its IUPAC name is 8-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.

Molecular Properties

Compound Name8-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
PubChem CID118913803
Molecular FormulaC10H8O4
Molecular Weight192.17 g/mol
Exact Mass192.04
IUPAC Name8-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
SMILESCC1=CC2C(=O)C1C1C(=O)OC(=O)C21
InChIInChI=1S/C10H8O4/c1-3-2-4-6-7(5(3)8(4)11)10(13)14-9(6)12/h2,4-7H,1H3
InChIKeyLUPHGRUXRNMQJZ-UHFFFAOYSA-N
XLogP0.08
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
The IUPAC name of 8-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (CID 118913803) is 8-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.
What is the SMILES notation for 8-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
The canonical SMILES for 8-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is CC1=CC2C(=O)C1C1C(=O)OC(=O)C21.
What is the InChIKey of 8-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
The InChIKey is LUPHGRUXRNMQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O4/c1-3-2-4-6-7(5(3)8(4)11)10(13)14-9(6)12/h2,4-7H,1H3.
What are the key properties of 8-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
8-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione has a molecular weight of 192.17 g/mol, XLogP of 0.08, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is sourced from PubChem (CID 118913803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).