2-[3-[3-[[3,5-bis[3-(oxiran-2-ylmethoxy)propyl]phenyl]methyl]-5-[3-(oxiran-2-ylmethoxy)propyl]phenyl]propoxymethyl]oxirane

C37H52O8 — CID 175238935

About 2-[3-[3-[[3,5-bis[3-(oxiran-2-ylmethoxy)propyl]phenyl]methyl]-5-[3-(oxiran-2-ylmethoxy)propyl]phenyl]propoxymethyl]oxirane

2-[3-[3-[[3,5-bis[3-(oxiran-2-ylmethoxy)propyl]phenyl]methyl]-5-[3-(oxiran-2-ylmethoxy)propyl]phenyl]propoxymethyl]oxirane (PubChem CID 175238935) has the molecular formula C37H52O8 and a molecular weight of 624.82 g/mol. Its IUPAC name is 2-[3-[3-[[3,5-bis[3-(oxiran-2-ylmethoxy)propyl]phenyl]methyl]-5-[3-(oxiran-2-ylmethoxy)propyl]phenyl]propoxymethyl]oxirane.

Molecular Properties

• Compound Name: 2-[3-[3-[[3,5-bis[3-(oxiran-2-ylmethoxy)propyl]phenyl]methyl]-5-[3-(oxiran-2-ylmethoxy)propyl]phenyl]propoxymethyl]oxirane
• PubChem CID: 175238935
• Molecular Formula: C37H52O8
• Molecular Weight: 624.82 g/mol
• Exact Mass: 624.37
• IUPAC Name: 2-[3-[3-[[3,5-bis[3-(oxiran-2-ylmethoxy)propyl]phenyl]methyl]-5-[3-(oxiran-2-ylmethoxy)propyl]phenyl]propoxymethyl]oxirane
• SMILES: c1c(CCCOCC2CO2)cc(Cc2cc(CCCOCC3CO3)cc(CCCOCC3CO3)c2)cc1CCCOCC1CO1
• InChI: InChI=1S/C37H52O8/c1(9-38-20-34-24-42-34)5-28-13-29(6-2-10-39-21-35-25-43-35)16-32(15-28)19-33-17-30(7-3-11-40-22-36-26-44-36)14-31(18-33)8-4-12-41-23-37-27-45-37/h13-18,34-37H,1-12,19-27H2
• InChIKey: LCDWTQAWMDWMKH-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 87.04 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 26
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.82
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[[3,5-bis[3-(oxiran-2-ylmethoxy)propyl]phenyl]methyl]-5-[3-(oxiran-2-ylmethoxy)propyl]phenyl]propoxymethyl]oxirane?

The IUPAC name of 2-[3-[3-[[3,5-bis[3-(oxiran-2-ylmethoxy)propyl]phenyl]methyl]-5-[3-(oxiran-2-ylmethoxy)propyl]phenyl]propoxymethyl]oxirane (CID 175238935) is 2-[3-[3-[[3,5-bis[3-(oxiran-2-ylmethoxy)propyl]phenyl]methyl]-5-[3-(oxiran-2-ylmethoxy)propyl]phenyl]propoxymethyl]oxirane.

What is the SMILES notation for 2-[3-[3-[[3,5-bis[3-(oxiran-2-ylmethoxy)propyl]phenyl]methyl]-5-[3-(oxiran-2-ylmethoxy)propyl]phenyl]propoxymethyl]oxirane?

The canonical SMILES for 2-[3-[3-[[3,5-bis[3-(oxiran-2-ylmethoxy)propyl]phenyl]methyl]-5-[3-(oxiran-2-ylmethoxy)propyl]phenyl]propoxymethyl]oxirane is c1c(CCCOCC2CO2)cc(Cc2cc(CCCOCC3CO3)cc(CCCOCC3CO3)c2)cc1CCCOCC1CO1.

What is the InChIKey of 2-[3-[3-[[3,5-bis[3-(oxiran-2-ylmethoxy)propyl]phenyl]methyl]-5-[3-(oxiran-2-ylmethoxy)propyl]phenyl]propoxymethyl]oxirane?

The InChIKey is LCDWTQAWMDWMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52O8/c1(9-38-20-34-24-42-34)5-28-13-29(6-2-10-39-21-35-25-43-35)16-32(15-28)19-33-17-30(7-3-11-40-22-36-26-44-36)14-31(18-33)8-4-12-41-23-37-27-45-37/h13-18,34-37H,1-12,19-27H2.

What are the key properties of 2-[3-[3-[[3,5-bis[3-(oxiran-2-ylmethoxy)propyl]phenyl]methyl]-5-[3-(oxiran-2-ylmethoxy)propyl]phenyl]propoxymethyl]oxirane?

2-[3-[3-[[3,5-bis[3-(oxiran-2-ylmethoxy)propyl]phenyl]methyl]-5-[3-(oxiran-2-ylmethoxy)propyl]phenyl]propoxymethyl]oxirane has a molecular weight of 624.82 g/mol, XLogP of 4.67, 26 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[[3,5-bis[3-(oxiran-2-ylmethoxy)propyl]phenyl]methyl]-5-[3-(oxiran-2-ylmethoxy)propyl]phenyl]propoxymethyl]oxirane is sourced from PubChem (CID 175238935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).