1-methyl-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C10H10O3 — CID 58288601

IUPAC1-methyl-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC12C=CC(O1)C1C(=O)CC(=O)C12
InChIInChI=1S/C10H10O3/c1-10-3-2-7(13-10)8-5(11)4-6(12)9(8)10/h2-3,7-9H,4H2,1H3
InChIKeyHGBYBLQSPDGIKJ-UHFFFAOYSA-N
MW178.19 g/mol
LogP0.49
Rot. Bonds

About 1-methyl-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

1-methyl-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 58288601) has the molecular formula C10H10O3 and a molecular weight of 178.19 g/mol. Its IUPAC name is 1-methyl-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name1-methyl-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID58288601
Molecular FormulaC10H10O3
Molecular Weight178.19 g/mol
Exact Mass178.06
IUPAC Name1-methyl-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC12C=CC(O1)C1C(=O)CC(=O)C12
InChIInChI=1S/C10H10O3/c1-10-3-2-7(13-10)8-5(11)4-6(12)9(8)10/h2-3,7-9H,4H2,1H3
InChIKeyHGBYBLQSPDGIKJ-UHFFFAOYSA-N
XLogP0.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-methyl-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 1-methyl-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 58288601) is 1-methyl-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 1-methyl-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 1-methyl-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CC12C=CC(O1)C1C(=O)CC(=O)C12.
What is the InChIKey of 1-methyl-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is HGBYBLQSPDGIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3/c1-10-3-2-7(13-10)8-5(11)4-6(12)9(8)10/h2-3,7-9H,4H2,1H3.
What are the key properties of 1-methyl-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
1-methyl-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 178.19 g/mol, XLogP of 0.49, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 58288601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).