2-[1-[2,6-ditert-butyl-4-[3,5-ditert-butyl-4-[1-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenoxy]ethoxymethyl]oxirane

C38H58O6 — CID 87442682

IUPAC2-[1-[2,6-ditert-butyl-4-[3,5-ditert-butyl-4-[1-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenoxy]ethoxymethyl]oxirane
SMILESCC(OCC1CO1)Oc1c(C(C)(C)C)cc(-c2cc(C(C)(C)C)c(OC(C)OCC3CO3)c(C(C)(C)C)c2)cc1C(C)(C)C
InChIInChI=1S/C38H58O6/c1-23(39-19-27-21-41-27)43-33-29(35(3,4)5)15-25(16-30(33)36(6,7)8)26-17-31(37(9,10)11)34(32(18-26)38(12,13)14)44-24(2)40-20-28-22-42-28/h15-18,23-24,27-28H,19-22H2,1-14H3
InChIKeyKGVLQEGKBZQOMB-UHFFFAOYSA-N
MW610.88 g/mol
LogP8.82
Rot. Bonds11

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

2-[1-[2,6-ditert-butyl-4-[3,5-ditert-butyl-4-[1-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenoxy]ethoxymethyl]oxirane (PubChem CID 87442682) has the molecular formula C38H58O6 and a molecular weight of 610.88 g/mol. Its IUPAC name is 2-[1-[2,6-ditert-butyl-4-[3,5-ditert-butyl-4-[1-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenoxy]ethoxymethyl]oxirane.

Molecular Properties

Compound Name2-[1-[2,6-ditert-butyl-4-[3,5-ditert-butyl-4-[1-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenoxy]ethoxymethyl]oxirane
PubChem CID87442682
Molecular FormulaC38H58O6
Molecular Weight610.88 g/mol
Exact Mass610.42
IUPAC Name2-[1-[2,6-ditert-butyl-4-[3,5-ditert-butyl-4-[1-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenoxy]ethoxymethyl]oxirane
SMILESCC(OCC1CO1)Oc1c(C(C)(C)C)cc(-c2cc(C(C)(C)C)c(OC(C)OCC3CO3)c(C(C)(C)C)c2)cc1C(C)(C)C
InChIInChI=1S/C38H58O6/c1-23(39-19-27-21-41-27)43-33-29(35(3,4)5)15-25(16-30(33)36(6,7)8)26-17-31(37(9,10)11)34(32(18-26)38(12,13)14)44-24(2)40-20-28-22-42-28/h15-18,23-24,27-28H,19-22H2,1-14H3
InChIKeyKGVLQEGKBZQOMB-UHFFFAOYSA-N
XLogP8.82
TPSA61.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.88
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[1-[2,6-ditert-butyl-4-[3,5-ditert-butyl-4-[1-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenoxy]ethoxymethyl]oxirane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
2-[1-[4-[2-[3,5-dimethyl-4-[1-(oxiran-2-ylmethoxy)ethoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]ethoxymethyl]oxirane
CID 87443315
2-[[4-[4-(oxiran-2-ylmethoxy)-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]methyl]oxirane
CID 87443194
2-[1-[2-methyl-4-[4-[4-[1-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenyl]phenoxy]ethoxymethyl]oxirane
CID 87427791
2,4-ditert-butyl-6-[1-[3,5-ditert-butyl-2-(oxiran-2-ylmethoxy)phenyl]ethyl]phenol
CID 58798048
(2S)-2-[[(1R)-1-(4-tert-butylphenyl)ethoxy]methyl]oxirane
CID 97180279
1,3-bis[2,5-ditert-butyl-4-(oxiran-2-ylmethoxy)phenoxy]propan-2-ol
CID 20654507
2-(1-iodoethoxymethyl)oxirane
CID 89194519
2-(propan-2-yloxymethyl)oxirane
CID 159998967
2-[[4-[2-[4-(1-ethoxyethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane
CID 23546553
(2R)-2-[[(1R)-1-(4-tert-butylphenyl)-2,2,2-trifluoroethoxy]methyl]oxirane
CID 97179964
2-[[2,5-ditert-butyl-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirene
CID 137484807

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2,6-ditert-butyl-4-[3,5-ditert-butyl-4-[1-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenoxy]ethoxymethyl]oxirane?
The IUPAC name of 2-[1-[2,6-ditert-butyl-4-[3,5-ditert-butyl-4-[1-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenoxy]ethoxymethyl]oxirane (CID 87442682) is 2-[1-[2,6-ditert-butyl-4-[3,5-ditert-butyl-4-[1-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenoxy]ethoxymethyl]oxirane.
What is the SMILES notation for 2-[1-[2,6-ditert-butyl-4-[3,5-ditert-butyl-4-[1-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenoxy]ethoxymethyl]oxirane?
The canonical SMILES for 2-[1-[2,6-ditert-butyl-4-[3,5-ditert-butyl-4-[1-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenoxy]ethoxymethyl]oxirane is CC(OCC1CO1)Oc1c(C(C)(C)C)cc(-c2cc(C(C)(C)C)c(OC(C)OCC3CO3)c(C(C)(C)C)c2)cc1C(C)(C)C.
What is the InChIKey of 2-[1-[2,6-ditert-butyl-4-[3,5-ditert-butyl-4-[1-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenoxy]ethoxymethyl]oxirane?
The InChIKey is KGVLQEGKBZQOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H58O6/c1-23(39-19-27-21-41-27)43-33-29(35(3,4)5)15-25(16-30(33)36(6,7)8)26-17-31(37(9,10)11)34(32(18-26)38(12,13)14)44-24(2)40-20-28-22-42-28/h15-18,23-24,27-28H,19-22H2,1-14H3.
What are the key properties of 2-[1-[2,6-ditert-butyl-4-[3,5-ditert-butyl-4-[1-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenoxy]ethoxymethyl]oxirane?
2-[1-[2,6-ditert-butyl-4-[3,5-ditert-butyl-4-[1-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenoxy]ethoxymethyl]oxirane has a molecular weight of 610.88 g/mol, XLogP of 8.82, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2,6-ditert-butyl-4-[3,5-ditert-butyl-4-[1-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenoxy]ethoxymethyl]oxirane is sourced from PubChem (CID 87442682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).