2-[[2,6-bis(1-adamantyl)-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane

C32H42O4 — CID 87124676

IUPAC2-[[2,6-bis(1-adamantyl)-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
SMILESc1c(OCC2CO2)cc(C23CC4CC(CC(C4)C2)C3)c(OCC2CO2)c1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C32H42O4/c1-19-2-21-3-20(1)10-31(9-19,11-21)28-7-25(33-15-26-16-34-26)8-29(30(28)36-18-27-17-35-27)32-12-22-4-23(13-32)6-24(5-22)14-32/h7-8,19-24,26-27H,1-6,9-18H2
InChIKeyCYNQZBJXCHRQLW-UHFFFAOYSA-N
MW490.68 g/mol
LogP6.18
Rot. Bonds8

About 2-[[2,6-bis(1-adamantyl)-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane

2-[[2,6-bis(1-adamantyl)-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane (PubChem CID 87124676) has the molecular formula C32H42O4 and a molecular weight of 490.68 g/mol. Its IUPAC name is 2-[[2,6-bis(1-adamantyl)-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[2,6-bis(1-adamantyl)-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
PubChem CID87124676
Molecular FormulaC32H42O4
Molecular Weight490.68 g/mol
Exact Mass490.31
IUPAC Name2-[[2,6-bis(1-adamantyl)-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
SMILESc1c(OCC2CO2)cc(C23CC4CC(CC(C4)C2)C3)c(OCC2CO2)c1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C32H42O4/c1-19-2-21-3-20(1)10-31(9-19,11-21)28-7-25(33-15-26-16-34-26)8-29(30(28)36-18-27-17-35-27)32-12-22-4-23(13-32)6-24(5-22)14-32/h7-8,19-24,26-27H,1-6,9-18H2
InChIKeyCYNQZBJXCHRQLW-UHFFFAOYSA-N
XLogP6.18
TPSA43.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.68
LogP ≤ 56.18
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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Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-bis(1-adamantyl)-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane?
The IUPAC name of 2-[[2,6-bis(1-adamantyl)-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane (CID 87124676) is 2-[[2,6-bis(1-adamantyl)-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane.
What is the SMILES notation for 2-[[2,6-bis(1-adamantyl)-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane?
The canonical SMILES for 2-[[2,6-bis(1-adamantyl)-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane is c1c(OCC2CO2)cc(C23CC4CC(CC(C4)C2)C3)c(OCC2CO2)c1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[[2,6-bis(1-adamantyl)-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane?
The InChIKey is CYNQZBJXCHRQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42O4/c1-19-2-21-3-20(1)10-31(9-19,11-21)28-7-25(33-15-26-16-34-26)8-29(30(28)36-18-27-17-35-27)32-12-22-4-23(13-32)6-24(5-22)14-32/h7-8,19-24,26-27H,1-6,9-18H2.
What are the key properties of 2-[[2,6-bis(1-adamantyl)-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane?
2-[[2,6-bis(1-adamantyl)-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane has a molecular weight of 490.68 g/mol, XLogP of 6.18, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,6-bis(1-adamantyl)-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane is sourced from PubChem (CID 87124676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).