2-(oxiran-2-ylmethoxy)-5-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]-7-oxabicyclo[4.1.0]hepta-1,3,5-triene

C21H22O5 — CID 19958069

About 2-(oxiran-2-ylmethoxy)-5-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]-7-oxabicyclo[4.1.0]hepta-1,3,5-triene

2-(oxiran-2-ylmethoxy)-5-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]-7-oxabicyclo[4.1.0]hepta-1,3,5-triene (PubChem CID 19958069) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is 2-(oxiran-2-ylmethoxy)-5-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]-7-oxabicyclo[4.1.0]hepta-1,3,5-triene.

Molecular Properties

• Compound Name: 2-(oxiran-2-ylmethoxy)-5-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]-7-oxabicyclo[4.1.0]hepta-1,3,5-triene
• PubChem CID: 19958069
• Molecular Formula: C21H22O5
• Molecular Weight: 354.40 g/mol
• Exact Mass: 354.15
• IUPAC Name: 2-(oxiran-2-ylmethoxy)-5-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]-7-oxabicyclo[4.1.0]hepta-1,3,5-triene
• SMILES: CC(C)(c1ccc(OCC2CO2)cc1)c1ccc(OCC2CO2)c2c1O2
• InChI: InChI=1S/C21H22O5/c1-21(2,13-3-5-14(6-4-13)22-9-15-10-23-15)17-7-8-18(20-19(17)26-20)25-12-16-11-24-16/h3-8,15-16H,9-12H2,1-2H3
• InChIKey: VQZYDYZVNURAED-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 56.05 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	354.40
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(oxiran-2-ylmethoxy)-5-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]-7-oxabicyclo[4.1.0]hepta-1,3,5-triene?

The IUPAC name of 2-(oxiran-2-ylmethoxy)-5-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]-7-oxabicyclo[4.1.0]hepta-1,3,5-triene (CID 19958069) is 2-(oxiran-2-ylmethoxy)-5-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]-7-oxabicyclo[4.1.0]hepta-1,3,5-triene.

What is the SMILES notation for 2-(oxiran-2-ylmethoxy)-5-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]-7-oxabicyclo[4.1.0]hepta-1,3,5-triene?

The canonical SMILES for 2-(oxiran-2-ylmethoxy)-5-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]-7-oxabicyclo[4.1.0]hepta-1,3,5-triene is CC(C)(c1ccc(OCC2CO2)cc1)c1ccc(OCC2CO2)c2c1O2.

What is the InChIKey of 2-(oxiran-2-ylmethoxy)-5-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]-7-oxabicyclo[4.1.0]hepta-1,3,5-triene?

The InChIKey is VQZYDYZVNURAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O5/c1-21(2,13-3-5-14(6-4-13)22-9-15-10-23-15)17-7-8-18(20-19(17)26-20)25-12-16-11-24-16/h3-8,15-16H,9-12H2,1-2H3.

What are the key properties of 2-(oxiran-2-ylmethoxy)-5-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]-7-oxabicyclo[4.1.0]hepta-1,3,5-triene?

2-(oxiran-2-ylmethoxy)-5-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]-7-oxabicyclo[4.1.0]hepta-1,3,5-triene has a molecular weight of 354.40 g/mol, XLogP of 3.67, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(oxiran-2-ylmethoxy)-5-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]-7-oxabicyclo[4.1.0]hepta-1,3,5-triene is sourced from PubChem (CID 19958069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).