2-[[2,5-bis(1-adamantyl)-3,6-dimethylphenoxy]methyl]oxirane

C31H42O2 — CID 87124749

IUPAC2-[[2,5-bis(1-adamantyl)-3,6-dimethylphenoxy]methyl]oxirane
SMILESCc1cc(C23CC4CC(CC(C4)C2)C3)c(C)c(OCC2CO2)c1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C31H42O2/c1-18-3-27(30-10-20-4-21(11-30)6-22(5-20)12-30)19(2)29(33-17-26-16-32-26)28(18)31-13-23-7-24(14-31)9-25(8-23)15-31/h3,20-26H,4-17H2,1-2H3
InChIKeyTUDNZRGXMUXOQC-UHFFFAOYSA-N
MW446.68 g/mol
LogP7.02
Rot. Bonds5

About 2-[[2,5-bis(1-adamantyl)-3,6-dimethylphenoxy]methyl]oxirane

2-[[2,5-bis(1-adamantyl)-3,6-dimethylphenoxy]methyl]oxirane (PubChem CID 87124749) has the molecular formula C31H42O2 and a molecular weight of 446.68 g/mol. Its IUPAC name is 2-[[2,5-bis(1-adamantyl)-3,6-dimethylphenoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[2,5-bis(1-adamantyl)-3,6-dimethylphenoxy]methyl]oxirane
PubChem CID87124749
Molecular FormulaC31H42O2
Molecular Weight446.68 g/mol
Exact Mass446.32
IUPAC Name2-[[2,5-bis(1-adamantyl)-3,6-dimethylphenoxy]methyl]oxirane
SMILESCc1cc(C23CC4CC(CC(C4)C2)C3)c(C)c(OCC2CO2)c1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C31H42O2/c1-18-3-27(30-10-20-4-21(11-30)6-22(5-20)12-30)19(2)29(33-17-26-16-32-26)28(18)31-13-23-7-24(14-31)9-25(8-23)15-31/h3,20-26H,4-17H2,1-2H3
InChIKeyTUDNZRGXMUXOQC-UHFFFAOYSA-N
XLogP7.02
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.68
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[[2,5-bis(1-adamantyl)-3,6-dimethylphenoxy]methyl]oxirane?
The IUPAC name of 2-[[2,5-bis(1-adamantyl)-3,6-dimethylphenoxy]methyl]oxirane (CID 87124749) is 2-[[2,5-bis(1-adamantyl)-3,6-dimethylphenoxy]methyl]oxirane.
What is the SMILES notation for 2-[[2,5-bis(1-adamantyl)-3,6-dimethylphenoxy]methyl]oxirane?
The canonical SMILES for 2-[[2,5-bis(1-adamantyl)-3,6-dimethylphenoxy]methyl]oxirane is Cc1cc(C23CC4CC(CC(C4)C2)C3)c(C)c(OCC2CO2)c1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[[2,5-bis(1-adamantyl)-3,6-dimethylphenoxy]methyl]oxirane?
The InChIKey is TUDNZRGXMUXOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42O2/c1-18-3-27(30-10-20-4-21(11-30)6-22(5-20)12-30)19(2)29(33-17-26-16-32-26)28(18)31-13-23-7-24(14-31)9-25(8-23)15-31/h3,20-26H,4-17H2,1-2H3.
What are the key properties of 2-[[2,5-bis(1-adamantyl)-3,6-dimethylphenoxy]methyl]oxirane?
2-[[2,5-bis(1-adamantyl)-3,6-dimethylphenoxy]methyl]oxirane has a molecular weight of 446.68 g/mol, XLogP of 7.02, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,5-bis(1-adamantyl)-3,6-dimethylphenoxy]methyl]oxirane is sourced from PubChem (CID 87124749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).