2-[[2-(1-adamantyl)-5-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane

C22H28O4 — CID 24888073

IUPAC2-[[2-(1-adamantyl)-5-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
SMILESc1cc(C23CC4CC(CC(C4)C2)C3)c(OCC2CO2)cc1OCC1CO1
InChIInChI=1S/C22H28O4/c1-2-20(22-7-14-3-15(8-22)5-16(4-14)9-22)21(26-13-19-12-25-19)6-17(1)23-10-18-11-24-18/h1-2,6,14-16,18-19H,3-5,7-13H2
InChIKeyOFRGWWQFVLNGRP-UHFFFAOYSA-N
MW356.46 g/mol
LogP3.71
Rot. Bonds7

About 2-[[2-(1-adamantyl)-5-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane

2-[[2-(1-adamantyl)-5-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane (PubChem CID 24888073) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is 2-[[2-(1-adamantyl)-5-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[2-(1-adamantyl)-5-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
PubChem CID24888073
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Name2-[[2-(1-adamantyl)-5-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
SMILESc1cc(C23CC4CC(CC(C4)C2)C3)c(OCC2CO2)cc1OCC1CO1
InChIInChI=1S/C22H28O4/c1-2-20(22-7-14-3-15(8-22)5-16(4-14)9-22)21(26-13-19-12-25-19)6-17(1)23-10-18-11-24-18/h1-2,6,14-16,18-19H,3-5,7-13H2
InChIKeyOFRGWWQFVLNGRP-UHFFFAOYSA-N
XLogP3.71
TPSA43.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[2-(1-adamantyl)-5-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1-adamantyl)-5-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane?
The IUPAC name of 2-[[2-(1-adamantyl)-5-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane (CID 24888073) is 2-[[2-(1-adamantyl)-5-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane.
What is the SMILES notation for 2-[[2-(1-adamantyl)-5-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane?
The canonical SMILES for 2-[[2-(1-adamantyl)-5-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane is c1cc(C23CC4CC(CC(C4)C2)C3)c(OCC2CO2)cc1OCC1CO1.
What is the InChIKey of 2-[[2-(1-adamantyl)-5-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane?
The InChIKey is OFRGWWQFVLNGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O4/c1-2-20(22-7-14-3-15(8-22)5-16(4-14)9-22)21(26-13-19-12-25-19)6-17(1)23-10-18-11-24-18/h1-2,6,14-16,18-19H,3-5,7-13H2.
What are the key properties of 2-[[2-(1-adamantyl)-5-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane?
2-[[2-(1-adamantyl)-5-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane has a molecular weight of 356.46 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1-adamantyl)-5-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane is sourced from PubChem (CID 24888073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).