tetramethyl 7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3,5,6-tetracarboxylate

C14H14O9 — CID 13181152

IUPACtetramethyl 7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3,5,6-tetracarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2OC1C(C(=O)OC)=C2C(=O)OC
InChIInChI=1S/C14H14O9/c1-19-11(15)5-6(12(16)20-2)10-8(14(18)22-4)7(9(5)23-10)13(17)21-3/h9-10H,1-4H3
InChIKeyRHMMABSZUVWWTP-UHFFFAOYSA-N
MW326.26 g/mol
LogP-0.95
Rot. Bonds4

About tetramethyl 7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3,5,6-tetracarboxylate

tetramethyl 7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3,5,6-tetracarboxylate (PubChem CID 13181152) has the molecular formula C14H14O9 and a molecular weight of 326.26 g/mol. Its IUPAC name is tetramethyl 7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3,5,6-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl 7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3,5,6-tetracarboxylate
PubChem CID13181152
Molecular FormulaC14H14O9
Molecular Weight326.26 g/mol
Exact Mass326.06
IUPAC Nametetramethyl 7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3,5,6-tetracarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2OC1C(C(=O)OC)=C2C(=O)OC
InChIInChI=1S/C14H14O9/c1-19-11(15)5-6(12(16)20-2)10-8(14(18)22-4)7(9(5)23-10)13(17)21-3/h9-10H,1-4H3
InChIKeyRHMMABSZUVWWTP-UHFFFAOYSA-N
XLogP-0.95
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 5-0.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetramethyl 7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3,5,6-tetracarboxylate?
The IUPAC name of tetramethyl 7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3,5,6-tetracarboxylate (CID 13181152) is tetramethyl 7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3,5,6-tetracarboxylate.
What is the SMILES notation for tetramethyl 7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3,5,6-tetracarboxylate?
The canonical SMILES for tetramethyl 7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3,5,6-tetracarboxylate is COC(=O)C1=C(C(=O)OC)C2OC1C(C(=O)OC)=C2C(=O)OC.
What is the InChIKey of tetramethyl 7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3,5,6-tetracarboxylate?
The InChIKey is RHMMABSZUVWWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O9/c1-19-11(15)5-6(12(16)20-2)10-8(14(18)22-4)7(9(5)23-10)13(17)21-3/h9-10H,1-4H3.
What are the key properties of tetramethyl 7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3,5,6-tetracarboxylate?
tetramethyl 7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3,5,6-tetracarboxylate has a molecular weight of 326.26 g/mol, XLogP of -0.95, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl 7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3,5,6-tetracarboxylate is sourced from PubChem (CID 13181152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).