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

C30H42O4 — CID 87443194

IUPAC2-[[4-[4-(oxiran-2-ylmethoxy)-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]methyl]oxirane
SMILESCC(C)c1cc(-c2cc(C(C)C)c(OCC3CO3)c(C(C)C)c2)cc(C(C)C)c1OCC1CO1
InChIInChI=1S/C30H42O4/c1-17(2)25-9-21(10-26(18(3)4)29(25)33-15-23-13-31-23)22-11-27(19(5)6)30(28(12-22)20(7)8)34-16-24-14-32-24/h9-12,17-20,23-24H,13-16H2,1-8H3
InChIKeyLBYVFOSIJBAPLK-UHFFFAOYSA-N
MW466.66 g/mol
LogP7.40
Rot. Bonds11

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

2-[[4-[4-(oxiran-2-ylmethoxy)-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]methyl]oxirane (PubChem CID 87443194) has the molecular formula C30H42O4 and a molecular weight of 466.66 g/mol. Its IUPAC name is 2-[[4-[4-(oxiran-2-ylmethoxy)-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[4-[4-(oxiran-2-ylmethoxy)-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]methyl]oxirane
PubChem CID87443194
Molecular FormulaC30H42O4
Molecular Weight466.66 g/mol
Exact Mass466.31
IUPAC Name2-[[4-[4-(oxiran-2-ylmethoxy)-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]methyl]oxirane
SMILESCC(C)c1cc(-c2cc(C(C)C)c(OCC3CO3)c(C(C)C)c2)cc(C(C)C)c1OCC1CO1
InChIInChI=1S/C30H42O4/c1-17(2)25-9-21(10-26(18(3)4)29(25)33-15-23-13-31-23)22-11-27(19(5)6)30(28(12-22)20(7)8)34-16-24-14-32-24/h9-12,17-20,23-24H,13-16H2,1-8H3
InChIKeyLBYVFOSIJBAPLK-UHFFFAOYSA-N
XLogP7.40
TPSA43.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.66
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[4-[4-[3-(oxiran-2-yl)propoxy]-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]propyl]oxirane
CID 87442497
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-[[4-[4-(cyclopropylmethoxy)-3,5-dimethylphenyl]-2,6-dimethylphenoxy]methyl]oxirane
CID 87199464
2-[[2,3,4-tri(propan-2-yl)phenoxy]methyl]oxirane
CID 137441560
2-[[4-[2-[4-(oxiran-2-ylmethoxy)-3-propan-2-ylphenyl]propan-2-yl]-2-propan-2-ylphenoxy]methyl]oxirane
CID 142418463
2-[[2,6-dimethyl-4-[3-methyl-4-(oxiran-2-ylmethoxy)phenyl]phenoxy]methyl]oxirane
CID 142851433
(2R)-2-[(2,6-dimethylphenoxy)methyl]oxirane
CID 7127515
2-[1-[2,6-ditert-butyl-4-[3,5-ditert-butyl-4-[1-(oxiran-2-ylmethoxy)ethoxy]phenyl]phenoxy]ethoxymethyl]oxirane
CID 87442682
2-[[4-[2-[3,5-diethyl-4-(oxiran-2-ylmethoxy)phenyl]ethyl]-2,6-diethylphenoxy]methyl]oxirane
CID 87442207
2-[[2,3,5,6-tetrabromo-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
CID 57190292
4-tert-butyl-2,6-di(propan-2-yl)phenol;2-[(4-tert-butylphenoxy)methyl]oxirane
CID 162006543
2-[[2-[1-[2-(oxiran-2-ylmethoxy)phenyl]ethyl]phenoxy]methyl]oxirane
CID 22904212

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(oxiran-2-ylmethoxy)-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]methyl]oxirane?
The IUPAC name of 2-[[4-[4-(oxiran-2-ylmethoxy)-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]methyl]oxirane (CID 87443194) is 2-[[4-[4-(oxiran-2-ylmethoxy)-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]methyl]oxirane.
What is the SMILES notation for 2-[[4-[4-(oxiran-2-ylmethoxy)-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]methyl]oxirane?
The canonical SMILES for 2-[[4-[4-(oxiran-2-ylmethoxy)-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]methyl]oxirane is CC(C)c1cc(-c2cc(C(C)C)c(OCC3CO3)c(C(C)C)c2)cc(C(C)C)c1OCC1CO1.
What is the InChIKey of 2-[[4-[4-(oxiran-2-ylmethoxy)-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]methyl]oxirane?
The InChIKey is LBYVFOSIJBAPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42O4/c1-17(2)25-9-21(10-26(18(3)4)29(25)33-15-23-13-31-23)22-11-27(19(5)6)30(28(12-22)20(7)8)34-16-24-14-32-24/h9-12,17-20,23-24H,13-16H2,1-8H3.
What are the key properties of 2-[[4-[4-(oxiran-2-ylmethoxy)-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]methyl]oxirane?
2-[[4-[4-(oxiran-2-ylmethoxy)-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]methyl]oxirane has a molecular weight of 466.66 g/mol, XLogP of 7.40, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(oxiran-2-ylmethoxy)-3,5-di(propan-2-yl)phenyl]-2,6-di(propan-2-yl)phenoxy]methyl]oxirane is sourced from PubChem (CID 87443194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).