5-methoxy-4-oxatricyclo[5.2.1.02,6]dec-1(9)-en-3-one

C10H12O3 — CID 70564298

IUPAC5-methoxy-4-oxatricyclo[5.2.1.02,6]dec-1(9)-en-3-one
SMILESCOC1OC(=O)C2C3=CCC(C3)C12
InChIInChI=1S/C10H12O3/c1-12-10-8-6-3-2-5(4-6)7(8)9(11)13-10/h2,6-8,10H,3-4H2,1H3
InChIKeyHKRDXERXBIUZDM-UHFFFAOYSA-N
MW180.20 g/mol
LogP1.10
Rot. Bonds1

About 5-methoxy-4-oxatricyclo[5.2.1.02,6]dec-1(9)-en-3-one

5-methoxy-4-oxatricyclo[5.2.1.02,6]dec-1(9)-en-3-one (PubChem CID 70564298) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 5-methoxy-4-oxatricyclo[5.2.1.02,6]dec-1(9)-en-3-one.

Molecular Properties

Compound Name5-methoxy-4-oxatricyclo[5.2.1.02,6]dec-1(9)-en-3-one
PubChem CID70564298
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name5-methoxy-4-oxatricyclo[5.2.1.02,6]dec-1(9)-en-3-one
SMILESCOC1OC(=O)C2C3=CCC(C3)C12
InChIInChI=1S/C10H12O3/c1-12-10-8-6-3-2-5(4-6)7(8)9(11)13-10/h2,6-8,10H,3-4H2,1H3
InChIKeyHKRDXERXBIUZDM-UHFFFAOYSA-N
XLogP1.10
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.10
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 5-methoxy-4-oxatricyclo[5.2.1.02,6]dec-1(9)-en-3-one?
The IUPAC name of 5-methoxy-4-oxatricyclo[5.2.1.02,6]dec-1(9)-en-3-one (CID 70564298) is 5-methoxy-4-oxatricyclo[5.2.1.02,6]dec-1(9)-en-3-one.
What is the SMILES notation for 5-methoxy-4-oxatricyclo[5.2.1.02,6]dec-1(9)-en-3-one?
The canonical SMILES for 5-methoxy-4-oxatricyclo[5.2.1.02,6]dec-1(9)-en-3-one is COC1OC(=O)C2C3=CCC(C3)C12.
What is the InChIKey of 5-methoxy-4-oxatricyclo[5.2.1.02,6]dec-1(9)-en-3-one?
The InChIKey is HKRDXERXBIUZDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-12-10-8-6-3-2-5(4-6)7(8)9(11)13-10/h2,6-8,10H,3-4H2,1H3.
What are the key properties of 5-methoxy-4-oxatricyclo[5.2.1.02,6]dec-1(9)-en-3-one?
5-methoxy-4-oxatricyclo[5.2.1.02,6]dec-1(9)-en-3-one has a molecular weight of 180.20 g/mol, XLogP of 1.10, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4-oxatricyclo[5.2.1.02,6]dec-1(9)-en-3-one is sourced from PubChem (CID 70564298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).