4-(oxiran-2-ylmethyl)-7-oxabicyclo[4.1.0]hept-1-ene-3,4-dicarboxylic acid

C11H12O6 — CID 174621467

IUPAC4-(oxiran-2-ylmethyl)-7-oxabicyclo[4.1.0]hept-1-ene-3,4-dicarboxylic acid
SMILESO=C(O)C1C=C2OC2CC1(CC1CO1)C(=O)O
InChIInChI=1S/C11H12O6/c12-9(13)6-1-7-8(17-7)3-11(6,10(14)15)2-5-4-16-5/h1,5-6,8H,2-4H2,(H,12,13)(H,14,15)
InChIKeyRCEJFSOPSPBSJG-UHFFFAOYSA-N
MW240.21 g/mol
LogP0.23
Rot. Bonds4

About 4-(oxiran-2-ylmethyl)-7-oxabicyclo[4.1.0]hept-1-ene-3,4-dicarboxylic acid

4-(oxiran-2-ylmethyl)-7-oxabicyclo[4.1.0]hept-1-ene-3,4-dicarboxylic acid (PubChem CID 174621467) has the molecular formula C11H12O6 and a molecular weight of 240.21 g/mol. Its IUPAC name is 4-(oxiran-2-ylmethyl)-7-oxabicyclo[4.1.0]hept-1-ene-3,4-dicarboxylic acid.

Molecular Properties

Compound Name4-(oxiran-2-ylmethyl)-7-oxabicyclo[4.1.0]hept-1-ene-3,4-dicarboxylic acid
PubChem CID174621467
Molecular FormulaC11H12O6
Molecular Weight240.21 g/mol
Exact Mass240.06
IUPAC Name4-(oxiran-2-ylmethyl)-7-oxabicyclo[4.1.0]hept-1-ene-3,4-dicarboxylic acid
SMILESO=C(O)C1C=C2OC2CC1(CC1CO1)C(=O)O
InChIInChI=1S/C11H12O6/c12-9(13)6-1-7-8(17-7)3-11(6,10(14)15)2-5-4-16-5/h1,5-6,8H,2-4H2,(H,12,13)(H,14,15)
InChIKeyRCEJFSOPSPBSJG-UHFFFAOYSA-N
XLogP0.23
TPSA99.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(oxiran-2-ylmethyl)-7-oxabicyclo[4.1.0]hept-1-ene-3,4-dicarboxylic acid?
The IUPAC name of 4-(oxiran-2-ylmethyl)-7-oxabicyclo[4.1.0]hept-1-ene-3,4-dicarboxylic acid (CID 174621467) is 4-(oxiran-2-ylmethyl)-7-oxabicyclo[4.1.0]hept-1-ene-3,4-dicarboxylic acid.
What is the SMILES notation for 4-(oxiran-2-ylmethyl)-7-oxabicyclo[4.1.0]hept-1-ene-3,4-dicarboxylic acid?
The canonical SMILES for 4-(oxiran-2-ylmethyl)-7-oxabicyclo[4.1.0]hept-1-ene-3,4-dicarboxylic acid is O=C(O)C1C=C2OC2CC1(CC1CO1)C(=O)O.
What is the InChIKey of 4-(oxiran-2-ylmethyl)-7-oxabicyclo[4.1.0]hept-1-ene-3,4-dicarboxylic acid?
The InChIKey is RCEJFSOPSPBSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O6/c12-9(13)6-1-7-8(17-7)3-11(6,10(14)15)2-5-4-16-5/h1,5-6,8H,2-4H2,(H,12,13)(H,14,15).
What are the key properties of 4-(oxiran-2-ylmethyl)-7-oxabicyclo[4.1.0]hept-1-ene-3,4-dicarboxylic acid?
4-(oxiran-2-ylmethyl)-7-oxabicyclo[4.1.0]hept-1-ene-3,4-dicarboxylic acid has a molecular weight of 240.21 g/mol, XLogP of 0.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxiran-2-ylmethyl)-7-oxabicyclo[4.1.0]hept-1-ene-3,4-dicarboxylic acid is sourced from PubChem (CID 174621467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).