2-[[2,3-bis(1-adamantyl)-4,5-dimethylphenoxy]methyl]oxirane

C31H42O2 — CID 87124958

IUPAC2-[[2,3-bis(1-adamantyl)-4,5-dimethylphenoxy]methyl]oxirane
SMILESCc1cc(OCC2CO2)c(C23CC4CC(CC(C4)C2)C3)c(C23CC4CC(CC(C4)C2)C3)c1C
InChIInChI=1S/C31H42O2/c1-18-3-27(33-17-26-16-32-26)29(31-13-23-7-24(14-31)9-25(8-23)15-31)28(19(18)2)30-10-20-4-21(11-30)6-22(5-20)12-30/h3,20-26H,4-17H2,1-2H3
InChIKeyICCXKMSZNZEHIX-UHFFFAOYSA-N
MW446.68 g/mol
LogP7.02
Rot. Bonds5

About 2-[[2,3-bis(1-adamantyl)-4,5-dimethylphenoxy]methyl]oxirane

2-[[2,3-bis(1-adamantyl)-4,5-dimethylphenoxy]methyl]oxirane (PubChem CID 87124958) has the molecular formula C31H42O2 and a molecular weight of 446.68 g/mol. Its IUPAC name is 2-[[2,3-bis(1-adamantyl)-4,5-dimethylphenoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[2,3-bis(1-adamantyl)-4,5-dimethylphenoxy]methyl]oxirane
PubChem CID87124958
Molecular FormulaC31H42O2
Molecular Weight446.68 g/mol
Exact Mass446.32
IUPAC Name2-[[2,3-bis(1-adamantyl)-4,5-dimethylphenoxy]methyl]oxirane
SMILESCc1cc(OCC2CO2)c(C23CC4CC(CC(C4)C2)C3)c(C23CC4CC(CC(C4)C2)C3)c1C
InChIInChI=1S/C31H42O2/c1-18-3-27(33-17-26-16-32-26)29(31-13-23-7-24(14-31)9-25(8-23)15-31)28(19(18)2)30-10-20-4-21(11-30)6-22(5-20)12-30/h3,20-26H,4-17H2,1-2H3
InChIKeyICCXKMSZNZEHIX-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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Related Compounds

2-[[2,4-bis(1-adamantyl)-5-methylphenoxy]methyl]oxirane
CID 87124833
2-[[2,5-bis(1-adamantyl)-3,6-dimethylphenoxy]methyl]oxirane
CID 87124749
2-[[2,3,4-tris(1-adamantyl)-6-methyl-5-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
CID 87124678
2-[[3,5-bis(1-adamantyl)-4-methylphenoxy]methyl]oxirane
CID 87124795
2-[[2,4-bis(1-adamantyl)-3,6-bis(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
CID 87124981
2-[[2,6-bis(1-adamantyl)-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
CID 87124676
(2S)-2-[[4-(1-adamantyl)phenoxy]methyl]oxirane
CID 7067160
2-[[3,5-bis(oxiran-2-ylmethoxy)-2-[3,5,7-tris[2,4,6-tris(oxiran-2-ylmethoxy)phenyl]-1-adamantyl]phenoxy]methyl]oxirane
CID 87570733
2-[[3,5-bis(1-adamantyloxy)phenoxy]methyl]oxirane
CID 87124707
2-[[2,5-bis(oxiran-2-ylmethoxy)-4-[2-[2,4,5-tris(oxiran-2-ylmethoxy)phenyl]-2-adamantyl]phenoxy]methyl]oxirane
CID 87570956
2-[[3-[3,5-bis[2,3,4-tris(oxiran-2-ylmethoxy)phenyl]-1-adamantyl]-2,6-bis(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
CID 87570449
2-[[2,4,6-tris(1-adamantyloxy)phenoxy]methyl]oxirane
CID 87124661

Frequently Asked Questions

What is the IUPAC name of 2-[[2,3-bis(1-adamantyl)-4,5-dimethylphenoxy]methyl]oxirane?
The IUPAC name of 2-[[2,3-bis(1-adamantyl)-4,5-dimethylphenoxy]methyl]oxirane (CID 87124958) is 2-[[2,3-bis(1-adamantyl)-4,5-dimethylphenoxy]methyl]oxirane.
What is the SMILES notation for 2-[[2,3-bis(1-adamantyl)-4,5-dimethylphenoxy]methyl]oxirane?
The canonical SMILES for 2-[[2,3-bis(1-adamantyl)-4,5-dimethylphenoxy]methyl]oxirane is Cc1cc(OCC2CO2)c(C23CC4CC(CC(C4)C2)C3)c(C23CC4CC(CC(C4)C2)C3)c1C.
What is the InChIKey of 2-[[2,3-bis(1-adamantyl)-4,5-dimethylphenoxy]methyl]oxirane?
The InChIKey is ICCXKMSZNZEHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42O2/c1-18-3-27(33-17-26-16-32-26)29(31-13-23-7-24(14-31)9-25(8-23)15-31)28(19(18)2)30-10-20-4-21(11-30)6-22(5-20)12-30/h3,20-26H,4-17H2,1-2H3.
What are the key properties of 2-[[2,3-bis(1-adamantyl)-4,5-dimethylphenoxy]methyl]oxirane?
2-[[2,3-bis(1-adamantyl)-4,5-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-[[2,3-bis(1-adamantyl)-4,5-dimethylphenoxy]methyl]oxirane is sourced from PubChem (CID 87124958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).