2-[2-[2-methyl-4-[3-methyl-5-[[3-methyl-5-[3-methyl-4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]-2-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]-phenylmethyl]-4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenoxy]ethoxymethyl]oxirane

C₅₅H₆₄O₁₂ — CID 155033612

About 2-[2-[2-methyl-4-[3-methyl-5-[[3-methyl-5-[3-methyl-4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]-2-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]-phenylmethyl]-4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenoxy]ethoxymethyl]oxirane

2-[2-[2-methyl-4-[3-methyl-5-[[3-methyl-5-[3-methyl-4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]-2-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]-phenylmethyl]-4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenoxy]ethoxymethyl]oxirane (PubChem CID 155033612) has the molecular formula C₅₅H₆₄O₁₂ and a molecular weight of 917.10 g/mol. Its IUPAC name is 2-[2-[2-methyl-4-[3-methyl-5-[[3-methyl-5-[3-methyl-4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]-2-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]-phenylmethyl]-4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenoxy]ethoxymethyl]oxirane.

Molecular Properties

• Compound Name: 2-[2-[2-methyl-4-[3-methyl-5-[[3-methyl-5-[3-methyl-4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]-2-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]-phenylmethyl]-4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenoxy]ethoxymethyl]oxirane
• PubChem CID: 155033612
• Molecular Formula: C₅₅H₆₄O₁₂
• Molecular Weight: 917.10 g/mol
• Exact Mass: 916.44
• IUPAC Name: 2-[2-[2-methyl-4-[3-methyl-5-[[3-methyl-5-[3-methyl-4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]-2-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]-phenylmethyl]-4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenoxy]ethoxymethyl]oxirane
• SMILES: Cc1cc(-c2cc(C)c(OCCOCC3CO3)c(C(c3ccccc3)c3cc(-c4ccc(OCCOCC5CO5)c(C)c4)cc(C)c3OCCOCC3CO3)c2)ccc1OCCOCC1CO1
• InChI: InChI=1S/C55H64O12/c1-36-22-41(10-12-51(36)60-18-14-56-28-45-32-64-45)43-24-38(3)54(62-20-16-58-30-47-34-66-47)49(26-43)53(40-8-6-5-7-9-40)50-27-44(25-39(4)55(50)63-21-17-59-31-48-35-67-48)42-11-13-52(37(2)23-42)61-19-15-57-29-46-33-65-46/h5-13,22-27,45-48,53H,14-21,28-35H2,1-4H3
• InChIKey: BBNASNYLWZFRHJ-UHFFFAOYSA-N
• XLogP: 8.61
• TPSA: 123.96 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 29
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	917.10
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-[2-methyl-4-[3-methyl-5-[[3-methyl-5-[3-methyl-4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]-2-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]-phenylmethyl]-4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenoxy]ethoxymethyl]oxirane?

The IUPAC name of 2-[2-[2-methyl-4-[3-methyl-5-[[3-methyl-5-[3-methyl-4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]-2-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]-phenylmethyl]-4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenoxy]ethoxymethyl]oxirane (CID 155033612) is 2-[2-[2-methyl-4-[3-methyl-5-[[3-methyl-5-[3-methyl-4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]-2-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]-phenylmethyl]-4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenoxy]ethoxymethyl]oxirane.

What is the SMILES notation for 2-[2-[2-methyl-4-[3-methyl-5-[[3-methyl-5-[3-methyl-4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]-2-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]-phenylmethyl]-4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenoxy]ethoxymethyl]oxirane?

The canonical SMILES for 2-[2-[2-methyl-4-[3-methyl-5-[[3-methyl-5-[3-methyl-4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]-2-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]-phenylmethyl]-4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenoxy]ethoxymethyl]oxirane is Cc1cc(-c2cc(C)c(OCCOCC3CO3)c(C(c3ccccc3)c3cc(-c4ccc(OCCOCC5CO5)c(C)c4)cc(C)c3OCCOCC3CO3)c2)ccc1OCCOCC1CO1.

What is the InChIKey of 2-[2-[2-methyl-4-[3-methyl-5-[[3-methyl-5-[3-methyl-4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]-2-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]-phenylmethyl]-4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenoxy]ethoxymethyl]oxirane?

The InChIKey is BBNASNYLWZFRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H64O12/c1-36-22-41(10-12-51(36)60-18-14-56-28-45-32-64-45)43-24-38(3)54(62-20-16-58-30-47-34-66-47)49(26-43)53(40-8-6-5-7-9-40)50-27-44(25-39(4)55(50)63-21-17-59-31-48-35-67-48)42-11-13-52(37(2)23-42)61-19-15-57-29-46-33-65-46/h5-13,22-27,45-48,53H,14-21,28-35H2,1-4H3.

What are the key properties of 2-[2-[2-methyl-4-[3-methyl-5-[[3-methyl-5-[3-methyl-4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]-2-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]-phenylmethyl]-4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenoxy]ethoxymethyl]oxirane?

2-[2-[2-methyl-4-[3-methyl-5-[[3-methyl-5-[3-methyl-4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]-2-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]-phenylmethyl]-4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenoxy]ethoxymethyl]oxirane has a molecular weight of 917.10 g/mol, XLogP of 8.61, 29 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-methyl-4-[3-methyl-5-[[3-methyl-5-[3-methyl-4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]-2-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]-phenylmethyl]-4-[2-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenoxy]ethoxymethyl]oxirane is sourced from PubChem (CID 155033612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155033612 — identifiers, structure, computed properties (public domain)

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