dimethyl 1-formyl-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate

C11H12O6 — CID 134890979

IUPACdimethyl 1-formyl-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(C=O)CCC1O2
InChIInChI=1S/C11H12O6/c1-15-9(13)7-6-3-4-11(5-12,17-6)8(7)10(14)16-2/h5-6H,3-4H2,1-2H3
InChIKeyWJQGLLNDEXJOBT-UHFFFAOYSA-N
MW240.21 g/mol
LogP-0.24
Rot. Bonds3

About dimethyl 1-formyl-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate

dimethyl 1-formyl-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate (PubChem CID 134890979) has the molecular formula C11H12O6 and a molecular weight of 240.21 g/mol. Its IUPAC name is dimethyl 1-formyl-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-formyl-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
PubChem CID134890979
Molecular FormulaC11H12O6
Molecular Weight240.21 g/mol
Exact Mass240.06
IUPAC Namedimethyl 1-formyl-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(C=O)CCC1O2
InChIInChI=1S/C11H12O6/c1-15-9(13)7-6-3-4-11(5-12,17-6)8(7)10(14)16-2/h5-6H,3-4H2,1-2H3
InChIKeyWJQGLLNDEXJOBT-UHFFFAOYSA-N
XLogP-0.24
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 5-0.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-formyl-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-formyl-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate (CID 134890979) is dimethyl 1-formyl-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-formyl-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-formyl-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2(C=O)CCC1O2.
What is the InChIKey of dimethyl 1-formyl-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate?
The InChIKey is WJQGLLNDEXJOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O6/c1-15-9(13)7-6-3-4-11(5-12,17-6)8(7)10(14)16-2/h5-6H,3-4H2,1-2H3.
What are the key properties of dimethyl 1-formyl-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate?
dimethyl 1-formyl-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate has a molecular weight of 240.21 g/mol, XLogP of -0.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-formyl-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate is sourced from PubChem (CID 134890979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).