1-O-ethyl 2-O-(6-oxo-8-bicyclo[5.2.0]nona-1(7),4,8-trienyl) oxalate

C13H12O5 — CID 54060290

IUPAC1-O-ethyl 2-O-(6-oxo-8-bicyclo[5.2.0]nona-1(7),4,8-trienyl) oxalate
SMILESCCOC(=O)C(=O)OC1=CC2=C1C(=O)C=CCC2
InChIInChI=1S/C13H12O5/c1-2-17-12(15)13(16)18-10-7-8-5-3-4-6-9(14)11(8)10/h4,6-7H,2-3,5H2,1H3
InChIKeyLZFHMKRFIPGWPC-UHFFFAOYSA-N
MW248.23 g/mol
LogP1.21
Rot. Bonds2

About 1-O-ethyl 2-O-(6-oxo-8-bicyclo[5.2.0]nona-1(7),4,8-trienyl) oxalate

1-O-ethyl 2-O-(6-oxo-8-bicyclo[5.2.0]nona-1(7),4,8-trienyl) oxalate (PubChem CID 54060290) has the molecular formula C13H12O5 and a molecular weight of 248.23 g/mol. Its IUPAC name is 1-O-ethyl 2-O-(6-oxo-8-bicyclo[5.2.0]nona-1(7),4,8-trienyl) oxalate.

Molecular Properties

Compound Name1-O-ethyl 2-O-(6-oxo-8-bicyclo[5.2.0]nona-1(7),4,8-trienyl) oxalate
PubChem CID54060290
Molecular FormulaC13H12O5
Molecular Weight248.23 g/mol
Exact Mass248.07
IUPAC Name1-O-ethyl 2-O-(6-oxo-8-bicyclo[5.2.0]nona-1(7),4,8-trienyl) oxalate
SMILESCCOC(=O)C(=O)OC1=CC2=C1C(=O)C=CCC2
InChIInChI=1S/C13H12O5/c1-2-17-12(15)13(16)18-10-7-8-5-3-4-6-9(14)11(8)10/h4,6-7H,2-3,5H2,1H3
InChIKeyLZFHMKRFIPGWPC-UHFFFAOYSA-N
XLogP1.21
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 2-O-(6-oxo-8-bicyclo[5.2.0]nona-1(7),4,8-trienyl) oxalate?
The IUPAC name of 1-O-ethyl 2-O-(6-oxo-8-bicyclo[5.2.0]nona-1(7),4,8-trienyl) oxalate (CID 54060290) is 1-O-ethyl 2-O-(6-oxo-8-bicyclo[5.2.0]nona-1(7),4,8-trienyl) oxalate.
What is the SMILES notation for 1-O-ethyl 2-O-(6-oxo-8-bicyclo[5.2.0]nona-1(7),4,8-trienyl) oxalate?
The canonical SMILES for 1-O-ethyl 2-O-(6-oxo-8-bicyclo[5.2.0]nona-1(7),4,8-trienyl) oxalate is CCOC(=O)C(=O)OC1=CC2=C1C(=O)C=CCC2.
What is the InChIKey of 1-O-ethyl 2-O-(6-oxo-8-bicyclo[5.2.0]nona-1(7),4,8-trienyl) oxalate?
The InChIKey is LZFHMKRFIPGWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O5/c1-2-17-12(15)13(16)18-10-7-8-5-3-4-6-9(14)11(8)10/h4,6-7H,2-3,5H2,1H3.
What are the key properties of 1-O-ethyl 2-O-(6-oxo-8-bicyclo[5.2.0]nona-1(7),4,8-trienyl) oxalate?
1-O-ethyl 2-O-(6-oxo-8-bicyclo[5.2.0]nona-1(7),4,8-trienyl) oxalate has a molecular weight of 248.23 g/mol, XLogP of 1.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 2-O-(6-oxo-8-bicyclo[5.2.0]nona-1(7),4,8-trienyl) oxalate is sourced from PubChem (CID 54060290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).