2-[3-[2,3-bis(oxiran-2-ylmethyl)phenyl]-2-(oxiran-2-ylmethyl)-2,3,3-triphenylpropyl]oxirane

C38H38O4 — CID 54366471

About 2-[3-[2,3-bis(oxiran-2-ylmethyl)phenyl]-2-(oxiran-2-ylmethyl)-2,3,3-triphenylpropyl]oxirane

2-[3-[2,3-bis(oxiran-2-ylmethyl)phenyl]-2-(oxiran-2-ylmethyl)-2,3,3-triphenylpropyl]oxirane (PubChem CID 54366471) has the molecular formula C38H38O4 and a molecular weight of 558.72 g/mol. Its IUPAC name is 2-[3-[2,3-bis(oxiran-2-ylmethyl)phenyl]-2-(oxiran-2-ylmethyl)-2,3,3-triphenylpropyl]oxirane.

Molecular Properties

• Compound Name: 2-[3-[2,3-bis(oxiran-2-ylmethyl)phenyl]-2-(oxiran-2-ylmethyl)-2,3,3-triphenylpropyl]oxirane
• PubChem CID: 54366471
• Molecular Formula: C38H38O4
• Molecular Weight: 558.72 g/mol
• Exact Mass: 558.28
• IUPAC Name: 2-[3-[2,3-bis(oxiran-2-ylmethyl)phenyl]-2-(oxiran-2-ylmethyl)-2,3,3-triphenylpropyl]oxirane
• SMILES: c1ccc(C(CC2CO2)(CC2CO2)C(c2ccccc2)(c2ccccc2)c2cccc(CC3CO3)c2CC2CO2)cc1
• InChI: InChI=1S/C38H38O4/c1-4-12-28(13-5-1)37(21-33-25-41-33,22-34-26-42-34)38(29-14-6-2-7-15-29,30-16-8-3-9-17-30)36-18-10-11-27(19-31-23-39-31)35(36)20-32-24-40-32/h1-18,31-34H,19-26H2
• InChIKey: UQDFPCOXJYGTLS-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 50.12 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.72
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2,3-bis(oxiran-2-ylmethyl)phenyl]-2-(oxiran-2-ylmethyl)-2,3,3-triphenylpropyl]oxirane?

The IUPAC name of 2-[3-[2,3-bis(oxiran-2-ylmethyl)phenyl]-2-(oxiran-2-ylmethyl)-2,3,3-triphenylpropyl]oxirane (CID 54366471) is 2-[3-[2,3-bis(oxiran-2-ylmethyl)phenyl]-2-(oxiran-2-ylmethyl)-2,3,3-triphenylpropyl]oxirane.

What is the SMILES notation for 2-[3-[2,3-bis(oxiran-2-ylmethyl)phenyl]-2-(oxiran-2-ylmethyl)-2,3,3-triphenylpropyl]oxirane?

The canonical SMILES for 2-[3-[2,3-bis(oxiran-2-ylmethyl)phenyl]-2-(oxiran-2-ylmethyl)-2,3,3-triphenylpropyl]oxirane is c1ccc(C(CC2CO2)(CC2CO2)C(c2ccccc2)(c2ccccc2)c2cccc(CC3CO3)c2CC2CO2)cc1.

What is the InChIKey of 2-[3-[2,3-bis(oxiran-2-ylmethyl)phenyl]-2-(oxiran-2-ylmethyl)-2,3,3-triphenylpropyl]oxirane?

The InChIKey is UQDFPCOXJYGTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38O4/c1-4-12-28(13-5-1)37(21-33-25-41-33,22-34-26-42-34)38(29-14-6-2-7-15-29,30-16-8-3-9-17-30)36-18-10-11-27(19-31-23-39-31)35(36)20-32-24-40-32/h1-18,31-34H,19-26H2.

What are the key properties of 2-[3-[2,3-bis(oxiran-2-ylmethyl)phenyl]-2-(oxiran-2-ylmethyl)-2,3,3-triphenylpropyl]oxirane?

2-[3-[2,3-bis(oxiran-2-ylmethyl)phenyl]-2-(oxiran-2-ylmethyl)-2,3,3-triphenylpropyl]oxirane has a molecular weight of 558.72 g/mol, XLogP of 6.42, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2,3-bis(oxiran-2-ylmethyl)phenyl]-2-(oxiran-2-ylmethyl)-2,3,3-triphenylpropyl]oxirane is sourced from PubChem (CID 54366471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).