2-[2-[2,6-ditert-butyl-4-[2-[3,5-ditert-butyl-4-[2-(oxiran-2-yl)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl]oxirane

C39H60O4 — CID 87442540

About 2-[2-[2,6-ditert-butyl-4-[2-[3,5-ditert-butyl-4-[2-(oxiran-2-yl)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl]oxirane

2-[2-[2,6-ditert-butyl-4-[2-[3,5-ditert-butyl-4-[2-(oxiran-2-yl)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl]oxirane (PubChem CID 87442540) has the molecular formula C39H60O4 and a molecular weight of 592.90 g/mol. Its IUPAC name is 2-[2-[2,6-ditert-butyl-4-[2-[3,5-ditert-butyl-4-[2-(oxiran-2-yl)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl]oxirane.

Molecular Properties

• Compound Name: 2-[2-[2,6-ditert-butyl-4-[2-[3,5-ditert-butyl-4-[2-(oxiran-2-yl)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl]oxirane
• PubChem CID: 87442540
• Molecular Formula: C39H60O4
• Molecular Weight: 592.90 g/mol
• Exact Mass: 592.45
• IUPAC Name: 2-[2-[2,6-ditert-butyl-4-[2-[3,5-ditert-butyl-4-[2-(oxiran-2-yl)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl]oxirane
• SMILES: CC(C)(C)c1cc(C(C)(C)c2cc(C(C)(C)C)c(OCCC3CO3)c(C(C)(C)C)c2)cc(C(C)(C)C)c1OCCC1CO1
• InChI: InChI=1S/C39H60O4/c1-35(2,3)29-19-25(20-30(36(4,5)6)33(29)40-17-15-27-23-42-27)39(13,14)26-21-31(37(7,8)9)34(32(22-26)38(10,11)12)41-18-16-28-24-43-28/h19-22,27-28H,15-18,23-24H2,1-14H3
• InChIKey: IHQSOWFAXMSPES-UHFFFAOYSA-N
• XLogP: 9.54
• TPSA: 43.52 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.90
LogP ≤ 5	9.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2,6-ditert-butyl-4-[2-[3,5-ditert-butyl-4-[2-(oxiran-2-yl)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl]oxirane?

The IUPAC name of 2-[2-[2,6-ditert-butyl-4-[2-[3,5-ditert-butyl-4-[2-(oxiran-2-yl)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl]oxirane (CID 87442540) is 2-[2-[2,6-ditert-butyl-4-[2-[3,5-ditert-butyl-4-[2-(oxiran-2-yl)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl]oxirane.

What is the SMILES notation for 2-[2-[2,6-ditert-butyl-4-[2-[3,5-ditert-butyl-4-[2-(oxiran-2-yl)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl]oxirane?

The canonical SMILES for 2-[2-[2,6-ditert-butyl-4-[2-[3,5-ditert-butyl-4-[2-(oxiran-2-yl)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl]oxirane is CC(C)(C)c1cc(C(C)(C)c2cc(C(C)(C)C)c(OCCC3CO3)c(C(C)(C)C)c2)cc(C(C)(C)C)c1OCCC1CO1.

What is the InChIKey of 2-[2-[2,6-ditert-butyl-4-[2-[3,5-ditert-butyl-4-[2-(oxiran-2-yl)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl]oxirane?

The InChIKey is IHQSOWFAXMSPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H60O4/c1-35(2,3)29-19-25(20-30(36(4,5)6)33(29)40-17-15-27-23-42-27)39(13,14)26-21-31(37(7,8)9)34(32(22-26)38(10,11)12)41-18-16-28-24-43-28/h19-22,27-28H,15-18,23-24H2,1-14H3.

What are the key properties of 2-[2-[2,6-ditert-butyl-4-[2-[3,5-ditert-butyl-4-[2-(oxiran-2-yl)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl]oxirane?

2-[2-[2,6-ditert-butyl-4-[2-[3,5-ditert-butyl-4-[2-(oxiran-2-yl)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl]oxirane has a molecular weight of 592.90 g/mol, XLogP of 9.54, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2,6-ditert-butyl-4-[2-[3,5-ditert-butyl-4-[2-(oxiran-2-yl)ethoxy]phenyl]propan-2-yl]phenoxy]ethyl]oxirane is sourced from PubChem (CID 87442540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).