2-[[4-[bis[5-tert-butyl-2-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]methyl]oxirane

C36H44O6 — CID 54048313

IUPAC2-[[4-[bis[5-tert-butyl-2-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]methyl]oxirane
SMILESCC(C)(C)c1ccc(OCC2CO2)c(C(c2ccc(OCC3CO3)cc2)c2cc(C(C)(C)C)ccc2OCC2CO2)c1
InChIInChI=1S/C36H44O6/c1-35(2,3)24-9-13-32(41-21-28-19-39-28)30(15-24)34(23-7-11-26(12-8-23)37-17-27-18-38-27)31-16-25(36(4,5)6)10-14-33(31)42-22-29-20-40-29/h7-16,27-29,34H,17-22H2,1-6H3
InChIKeyLRCSWYPDZABCQT-UHFFFAOYSA-N
MW572.74 g/mol
LogP6.79
Rot. Bonds12

About 2-[[4-[bis[5-tert-butyl-2-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]methyl]oxirane

2-[[4-[bis[5-tert-butyl-2-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]methyl]oxirane (PubChem CID 54048313) has the molecular formula C36H44O6 and a molecular weight of 572.74 g/mol. Its IUPAC name is 2-[[4-[bis[5-tert-butyl-2-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[4-[bis[5-tert-butyl-2-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]methyl]oxirane
PubChem CID54048313
Molecular FormulaC36H44O6
Molecular Weight572.74 g/mol
Exact Mass572.31
IUPAC Name2-[[4-[bis[5-tert-butyl-2-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]methyl]oxirane
SMILESCC(C)(C)c1ccc(OCC2CO2)c(C(c2ccc(OCC3CO3)cc2)c2cc(C(C)(C)C)ccc2OCC2CO2)c1
InChIInChI=1S/C36H44O6/c1-35(2,3)24-9-13-32(41-21-28-19-39-28)30(15-24)34(23-7-11-26(12-8-23)37-17-27-18-38-27)31-16-25(36(4,5)6)10-14-33(31)42-22-29-20-40-29/h7-16,27-29,34H,17-22H2,1-6H3
InChIKeyLRCSWYPDZABCQT-UHFFFAOYSA-N
XLogP6.79
TPSA65.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.74
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-methyl-4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane
CID 59027775
2-[[4-[2-[4-(oxiran-2-ylmethoxy)-3-propan-2-ylphenyl]propan-2-yl]-2-propan-2-ylphenoxy]methyl]oxirane
CID 142418463
2-[[4-(2,2,4,4-tetramethylpentan-3-yl)phenoxy]methyl]oxirane
CID 123506072
4-tert-butyl-2,6-di(propan-2-yl)phenol;2-[(4-tert-butylphenoxy)methyl]oxirane
CID 162006543
2-[[4-[1,1-bis[4-[4-(oxiran-2-ylmethoxy)phenyl]phenyl]ethyl]phenoxy]methyl]oxirane
CID 90352627
2-[[4-(4-tert-butylphenyl)sulfonylphenoxy]methyl]oxirane
CID 22346063
ethane;2-[[4-[1-[4-(ethoxymethoxy)-3-methylphenyl]-1-[3-methyl-4-(oxiran-2-ylmethoxy)phenyl]ethyl]phenoxy]methyl]oxirane
CID 176676139
2-[[4-(1-methoxyethyl)phenoxy]methyl]oxirane
CID 22359743
2-(oxiran-2-ylmethoxymethyl)oxirane;2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane
CID 18780787
2-[(3-tert-butylphenoxy)methyl]oxirane
CID 22640892
(2S)-2-[[4-[[(2S)-oxiran-2-yl]methoxy]phenoxy]methyl]oxirane
CID 677176
2-[[4-(2,5,5-trimethylhexan-3-yl)phenoxy]methyl]oxirane
CID 123926439

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[bis[5-tert-butyl-2-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]methyl]oxirane?
The IUPAC name of 2-[[4-[bis[5-tert-butyl-2-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]methyl]oxirane (CID 54048313) is 2-[[4-[bis[5-tert-butyl-2-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]methyl]oxirane.
What is the SMILES notation for 2-[[4-[bis[5-tert-butyl-2-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]methyl]oxirane?
The canonical SMILES for 2-[[4-[bis[5-tert-butyl-2-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]methyl]oxirane is CC(C)(C)c1ccc(OCC2CO2)c(C(c2ccc(OCC3CO3)cc2)c2cc(C(C)(C)C)ccc2OCC2CO2)c1.
What is the InChIKey of 2-[[4-[bis[5-tert-butyl-2-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]methyl]oxirane?
The InChIKey is LRCSWYPDZABCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44O6/c1-35(2,3)24-9-13-32(41-21-28-19-39-28)30(15-24)34(23-7-11-26(12-8-23)37-17-27-18-38-27)31-16-25(36(4,5)6)10-14-33(31)42-22-29-20-40-29/h7-16,27-29,34H,17-22H2,1-6H3.
What are the key properties of 2-[[4-[bis[5-tert-butyl-2-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]methyl]oxirane?
2-[[4-[bis[5-tert-butyl-2-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]methyl]oxirane has a molecular weight of 572.74 g/mol, XLogP of 6.79, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[bis[5-tert-butyl-2-(oxiran-2-ylmethoxy)phenyl]methyl]phenoxy]methyl]oxirane is sourced from PubChem (CID 54048313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).