2-[1-[4-[4-[1-(oxiran-2-ylmethoxy)ethoxy]-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]ethoxymethyl]oxirane

C34H50O6 — CID 87442501

About 2-[1-[4-[4-[1-(oxiran-2-ylmethoxy)ethoxy]-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]ethoxymethyl]oxirane

2-[1-[4-[4-[1-(oxiran-2-ylmethoxy)ethoxy]-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]ethoxymethyl]oxirane (PubChem CID 87442501) has the molecular formula C34H50O6 and a molecular weight of 554.77 g/mol. Its IUPAC name is 2-[1-[4-[4-[1-(oxiran-2-ylmethoxy)ethoxy]-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]ethoxymethyl]oxirane.

Molecular Properties

• Compound Name: 2-[1-[4-[4-[1-(oxiran-2-ylmethoxy)ethoxy]-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]ethoxymethyl]oxirane
• PubChem CID: 87442501
• Molecular Formula: C34H50O6
• Molecular Weight: 554.77 g/mol
• Exact Mass: 554.36
• IUPAC Name: 2-[1-[4-[4-[1-(oxiran-2-ylmethoxy)ethoxy]-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]ethoxymethyl]oxirane
• SMILES: CC(OCC1CO1)Oc1c(C(C)C)cc(-c2cc(C(C)C)c(OC(C)OCC3CO3)c(C(C)C)c2)cc1C(C)C
• InChI: InChI=1S/C34H50O6/c1-19(2)29-11-25(12-30(20(3)4)33(29)39-23(9)35-15-27-17-37-27)26-13-31(21(5)6)34(32(14-26)22(7)8)40-24(10)36-16-28-18-38-28/h11-14,19-24,27-28H,15-18H2,1-10H3
• InChIKey: SXINMMFFYBUKME-UHFFFAOYSA-N
• XLogP: 8.13
• TPSA: 61.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.77
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[4-[1-(oxiran-2-ylmethoxy)ethoxy]-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]ethoxymethyl]oxirane?

The IUPAC name of 2-[1-[4-[4-[1-(oxiran-2-ylmethoxy)ethoxy]-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]ethoxymethyl]oxirane (CID 87442501) is 2-[1-[4-[4-[1-(oxiran-2-ylmethoxy)ethoxy]-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]ethoxymethyl]oxirane.

What is the SMILES notation for 2-[1-[4-[4-[1-(oxiran-2-ylmethoxy)ethoxy]-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]ethoxymethyl]oxirane?

The canonical SMILES for 2-[1-[4-[4-[1-(oxiran-2-ylmethoxy)ethoxy]-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]ethoxymethyl]oxirane is CC(OCC1CO1)Oc1c(C(C)C)cc(-c2cc(C(C)C)c(OC(C)OCC3CO3)c(C(C)C)c2)cc1C(C)C.

What is the InChIKey of 2-[1-[4-[4-[1-(oxiran-2-ylmethoxy)ethoxy]-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]ethoxymethyl]oxirane?

The InChIKey is SXINMMFFYBUKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50O6/c1-19(2)29-11-25(12-30(20(3)4)33(29)39-23(9)35-15-27-17-37-27)26-13-31(21(5)6)34(32(14-26)22(7)8)40-24(10)36-16-28-18-38-28/h11-14,19-24,27-28H,15-18H2,1-10H3.

What are the key properties of 2-[1-[4-[4-[1-(oxiran-2-ylmethoxy)ethoxy]-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]ethoxymethyl]oxirane?

2-[1-[4-[4-[1-(oxiran-2-ylmethoxy)ethoxy]-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]ethoxymethyl]oxirane has a molecular weight of 554.77 g/mol, XLogP of 8.13, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-[4-[1-(oxiran-2-ylmethoxy)ethoxy]-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]ethoxymethyl]oxirane is sourced from PubChem (CID 87442501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).