bis(oxiran-2-ylmethyl) bicyclo[2.2.1]hept-2-ene-1,2-dicarboxylate

C15H18O6 — CID 126511446

IUPACbis(oxiran-2-ylmethyl) bicyclo[2.2.1]hept-2-ene-1,2-dicarboxylate
SMILESO=C(OCC1CO1)C1=CC2CCC1(C(=O)OCC1CO1)C2
InChIInChI=1S/C15H18O6/c16-13(20-7-10-5-18-10)12-3-9-1-2-15(12,4-9)14(17)21-8-11-6-19-11/h3,9-11H,1-2,4-8H2
InChIKeyRFTHMOTXNJWQFO-UHFFFAOYSA-N
MW294.30 g/mol
LogP0.60
Rot. Bonds6

About bis(oxiran-2-ylmethyl) bicyclo[2.2.1]hept-2-ene-1,2-dicarboxylate

bis(oxiran-2-ylmethyl) bicyclo[2.2.1]hept-2-ene-1,2-dicarboxylate (PubChem CID 126511446) has the molecular formula C15H18O6 and a molecular weight of 294.30 g/mol. Its IUPAC name is bis(oxiran-2-ylmethyl) bicyclo[2.2.1]hept-2-ene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(oxiran-2-ylmethyl) bicyclo[2.2.1]hept-2-ene-1,2-dicarboxylate
PubChem CID126511446
Molecular FormulaC15H18O6
Molecular Weight294.30 g/mol
Exact Mass294.11
IUPAC Namebis(oxiran-2-ylmethyl) bicyclo[2.2.1]hept-2-ene-1,2-dicarboxylate
SMILESO=C(OCC1CO1)C1=CC2CCC1(C(=O)OCC1CO1)C2
InChIInChI=1S/C15H18O6/c16-13(20-7-10-5-18-10)12-3-9-1-2-15(12,4-9)14(17)21-8-11-6-19-11/h3,9-11H,1-2,4-8H2
InChIKeyRFTHMOTXNJWQFO-UHFFFAOYSA-N
XLogP0.60
TPSA77.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 bis(oxiran-2-ylmethyl) bicyclo[2.2.1]hept-2-ene-1,2-dicarboxylate?
The IUPAC name of bis(oxiran-2-ylmethyl) bicyclo[2.2.1]hept-2-ene-1,2-dicarboxylate (CID 126511446) is bis(oxiran-2-ylmethyl) bicyclo[2.2.1]hept-2-ene-1,2-dicarboxylate.
What is the SMILES notation for bis(oxiran-2-ylmethyl) bicyclo[2.2.1]hept-2-ene-1,2-dicarboxylate?
The canonical SMILES for bis(oxiran-2-ylmethyl) bicyclo[2.2.1]hept-2-ene-1,2-dicarboxylate is O=C(OCC1CO1)C1=CC2CCC1(C(=O)OCC1CO1)C2.
What is the InChIKey of bis(oxiran-2-ylmethyl) bicyclo[2.2.1]hept-2-ene-1,2-dicarboxylate?
The InChIKey is RFTHMOTXNJWQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O6/c16-13(20-7-10-5-18-10)12-3-9-1-2-15(12,4-9)14(17)21-8-11-6-19-11/h3,9-11H,1-2,4-8H2.
What are the key properties of bis(oxiran-2-ylmethyl) bicyclo[2.2.1]hept-2-ene-1,2-dicarboxylate?
bis(oxiran-2-ylmethyl) bicyclo[2.2.1]hept-2-ene-1,2-dicarboxylate has a molecular weight of 294.30 g/mol, XLogP of 0.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(oxiran-2-ylmethyl) bicyclo[2.2.1]hept-2-ene-1,2-dicarboxylate is sourced from PubChem (CID 126511446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).