trimethyl 7-oxabicyclo[2.2.1]hepta-2,5-diene-1,2,3-tricarboxylate

C12H12O7 — CID 101408129

IUPACtrimethyl 7-oxabicyclo[2.2.1]hepta-2,5-diene-1,2,3-tricarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(C(=O)OC)C=CC1O2
InChIInChI=1S/C12H12O7/c1-16-9(13)7-6-4-5-12(19-6,11(15)18-3)8(7)10(14)17-2/h4-6H,1-3H3
InChIKeyLJBNBIYAXVXYNO-UHFFFAOYSA-N
MW268.22 g/mol
LogP-0.49
Rot. Bonds3

About trimethyl 7-oxabicyclo[2.2.1]hepta-2,5-diene-1,2,3-tricarboxylate

trimethyl 7-oxabicyclo[2.2.1]hepta-2,5-diene-1,2,3-tricarboxylate (PubChem CID 101408129) has the molecular formula C12H12O7 and a molecular weight of 268.22 g/mol. Its IUPAC name is trimethyl 7-oxabicyclo[2.2.1]hepta-2,5-diene-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametrimethyl 7-oxabicyclo[2.2.1]hepta-2,5-diene-1,2,3-tricarboxylate
PubChem CID101408129
Molecular FormulaC12H12O7
Molecular Weight268.22 g/mol
Exact Mass268.06
IUPAC Nametrimethyl 7-oxabicyclo[2.2.1]hepta-2,5-diene-1,2,3-tricarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(C(=O)OC)C=CC1O2
InChIInChI=1S/C12H12O7/c1-16-9(13)7-6-4-5-12(19-6,11(15)18-3)8(7)10(14)17-2/h4-6H,1-3H3
InChIKeyLJBNBIYAXVXYNO-UHFFFAOYSA-N
XLogP-0.49
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.22
LogP ≤ 5-0.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trimethyl 7-oxabicyclo[2.2.1]hepta-2,5-diene-1,2,3-tricarboxylate?
The IUPAC name of trimethyl 7-oxabicyclo[2.2.1]hepta-2,5-diene-1,2,3-tricarboxylate (CID 101408129) is trimethyl 7-oxabicyclo[2.2.1]hepta-2,5-diene-1,2,3-tricarboxylate.
What is the SMILES notation for trimethyl 7-oxabicyclo[2.2.1]hepta-2,5-diene-1,2,3-tricarboxylate?
The canonical SMILES for trimethyl 7-oxabicyclo[2.2.1]hepta-2,5-diene-1,2,3-tricarboxylate is COC(=O)C1=C(C(=O)OC)C2(C(=O)OC)C=CC1O2.
What is the InChIKey of trimethyl 7-oxabicyclo[2.2.1]hepta-2,5-diene-1,2,3-tricarboxylate?
The InChIKey is LJBNBIYAXVXYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O7/c1-16-9(13)7-6-4-5-12(19-6,11(15)18-3)8(7)10(14)17-2/h4-6H,1-3H3.
What are the key properties of trimethyl 7-oxabicyclo[2.2.1]hepta-2,5-diene-1,2,3-tricarboxylate?
trimethyl 7-oxabicyclo[2.2.1]hepta-2,5-diene-1,2,3-tricarboxylate has a molecular weight of 268.22 g/mol, XLogP of -0.49, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl 7-oxabicyclo[2.2.1]hepta-2,5-diene-1,2,3-tricarboxylate is sourced from PubChem (CID 101408129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).