2-[[2,4,6-tris(1-adamantyloxy)phenoxy]methyl]oxirane

C39H52O5 — CID 87124661

IUPAC2-[[2,4,6-tris(1-adamantyloxy)phenoxy]methyl]oxirane
SMILESc1c(OC23CC4CC(CC(C4)C2)C3)cc(OC23CC4CC(CC(C4)C2)C3)c(OCC2CO2)c1OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C39H52O5/c1-23-2-25-3-24(1)13-37(12-23,14-25)42-32-10-34(43-38-15-26-4-27(16-38)6-28(5-26)17-38)36(41-22-33-21-40-33)35(11-32)44-39-18-29-7-30(19-39)9-31(8-29)20-39/h10-11,23-31,33H,1-9,12-22H2
InChIKeyYKUIFLXYBOWFRB-UHFFFAOYSA-N
MW600.84 g/mol
LogP8.51
Rot. Bonds9

About 2-[[2,4,6-tris(1-adamantyloxy)phenoxy]methyl]oxirane

2-[[2,4,6-tris(1-adamantyloxy)phenoxy]methyl]oxirane (PubChem CID 87124661) has the molecular formula C39H52O5 and a molecular weight of 600.84 g/mol. Its IUPAC name is 2-[[2,4,6-tris(1-adamantyloxy)phenoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[2,4,6-tris(1-adamantyloxy)phenoxy]methyl]oxirane
PubChem CID87124661
Molecular FormulaC39H52O5
Molecular Weight600.84 g/mol
Exact Mass600.38
IUPAC Name2-[[2,4,6-tris(1-adamantyloxy)phenoxy]methyl]oxirane
SMILESc1c(OC23CC4CC(CC(C4)C2)C3)cc(OC23CC4CC(CC(C4)C2)C3)c(OCC2CO2)c1OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C39H52O5/c1-23-2-25-3-24(1)13-37(12-23,14-25)42-32-10-34(43-38-15-26-4-27(16-38)6-28(5-26)17-38)36(41-22-33-21-40-33)35(11-32)44-39-18-29-7-30(19-39)9-31(8-29)20-39/h10-11,23-31,33H,1-9,12-22H2
InChIKeyYKUIFLXYBOWFRB-UHFFFAOYSA-N
XLogP8.51
TPSA49.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.84
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[[2,4,6-tris(1-adamantyloxy)phenoxy]methyl]oxirane?
The IUPAC name of 2-[[2,4,6-tris(1-adamantyloxy)phenoxy]methyl]oxirane (CID 87124661) is 2-[[2,4,6-tris(1-adamantyloxy)phenoxy]methyl]oxirane.
What is the SMILES notation for 2-[[2,4,6-tris(1-adamantyloxy)phenoxy]methyl]oxirane?
The canonical SMILES for 2-[[2,4,6-tris(1-adamantyloxy)phenoxy]methyl]oxirane is c1c(OC23CC4CC(CC(C4)C2)C3)cc(OC23CC4CC(CC(C4)C2)C3)c(OCC2CO2)c1OC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[[2,4,6-tris(1-adamantyloxy)phenoxy]methyl]oxirane?
The InChIKey is YKUIFLXYBOWFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52O5/c1-23-2-25-3-24(1)13-37(12-23,14-25)42-32-10-34(43-38-15-26-4-27(16-38)6-28(5-26)17-38)36(41-22-33-21-40-33)35(11-32)44-39-18-29-7-30(19-39)9-31(8-29)20-39/h10-11,23-31,33H,1-9,12-22H2.
What are the key properties of 2-[[2,4,6-tris(1-adamantyloxy)phenoxy]methyl]oxirane?
2-[[2,4,6-tris(1-adamantyloxy)phenoxy]methyl]oxirane has a molecular weight of 600.84 g/mol, XLogP of 8.51, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,4,6-tris(1-adamantyloxy)phenoxy]methyl]oxirane is sourced from PubChem (CID 87124661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).