2-[[2,3,4-tris(1-adamantyl)-6-methyl-5-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane

C43H58O4 — CID 87124678

IUPAC2-[[2,3,4-tris(1-adamantyl)-6-methyl-5-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
SMILESCc1c(OCC2CO2)c(C23CC4CC(CC(C4)C2)C3)c(C23CC4CC(CC(C4)C2)C3)c(C23CC4CC(CC(C4)C2)C3)c1OCC1CO1
InChIInChI=1S/C43H58O4/c1-24-39(46-22-34-20-44-34)37(42-14-28-5-29(15-42)7-30(6-28)16-42)36(41-11-25-2-26(12-41)4-27(3-25)13-41)38(40(24)47-23-35-21-45-35)43-17-31-8-32(18-43)10-33(9-31)19-43/h25-35H,2-23H2,1H3
InChIKeyNAWCPAUUFFBJSL-UHFFFAOYSA-N
MW638.93 g/mol
LogP8.95
Rot. Bonds9

About 2-[[2,3,4-tris(1-adamantyl)-6-methyl-5-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane

2-[[2,3,4-tris(1-adamantyl)-6-methyl-5-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane (PubChem CID 87124678) has the molecular formula C43H58O4 and a molecular weight of 638.93 g/mol. Its IUPAC name is 2-[[2,3,4-tris(1-adamantyl)-6-methyl-5-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[2,3,4-tris(1-adamantyl)-6-methyl-5-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
PubChem CID87124678
Molecular FormulaC43H58O4
Molecular Weight638.93 g/mol
Exact Mass638.43
IUPAC Name2-[[2,3,4-tris(1-adamantyl)-6-methyl-5-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
SMILESCc1c(OCC2CO2)c(C23CC4CC(CC(C4)C2)C3)c(C23CC4CC(CC(C4)C2)C3)c(C23CC4CC(CC(C4)C2)C3)c1OCC1CO1
InChIInChI=1S/C43H58O4/c1-24-39(46-22-34-20-44-34)37(42-14-28-5-29(15-42)7-30(6-28)16-42)36(41-11-25-2-26(12-41)4-27(3-25)13-41)38(40(24)47-23-35-21-45-35)43-17-31-8-32(18-43)10-33(9-31)19-43/h25-35H,2-23H2,1H3
InChIKeyNAWCPAUUFFBJSL-UHFFFAOYSA-N
XLogP8.95
TPSA43.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.93
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[2,3,4-tris(1-adamantyl)-6-methyl-5-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane with MolForge

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Related Compounds

2-[[2,5-bis(1-adamantyl)-3,6-dimethylphenoxy]methyl]oxirane
CID 87124749
2-[[2,3-bis(1-adamantyl)-4,5-dimethylphenoxy]methyl]oxirane
CID 87124958
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
2-[[2,4-bis(1-adamantyl)-5-methylphenoxy]methyl]oxirane
CID 87124833
(2S)-2-[[4-(1-adamantyl)phenoxy]methyl]oxirane
CID 7067160
(2R)-2-[(2,6-dimethylphenoxy)methyl]oxirane
CID 7127515
2-[[2,4,6-tris(1-adamantyloxy)phenoxy]methyl]oxirane
CID 87124661
(2S)-2-[(2,3,4,5,6-pentafluorophenoxy)methyl]oxirane
CID 101432995
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-[[3,5-bis(1-adamantyloxy)phenoxy]methyl]oxirane
CID 87124707

Frequently Asked Questions

What is the IUPAC name of 2-[[2,3,4-tris(1-adamantyl)-6-methyl-5-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane?
The IUPAC name of 2-[[2,3,4-tris(1-adamantyl)-6-methyl-5-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane (CID 87124678) is 2-[[2,3,4-tris(1-adamantyl)-6-methyl-5-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane.
What is the SMILES notation for 2-[[2,3,4-tris(1-adamantyl)-6-methyl-5-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane?
The canonical SMILES for 2-[[2,3,4-tris(1-adamantyl)-6-methyl-5-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane is Cc1c(OCC2CO2)c(C23CC4CC(CC(C4)C2)C3)c(C23CC4CC(CC(C4)C2)C3)c(C23CC4CC(CC(C4)C2)C3)c1OCC1CO1.
What is the InChIKey of 2-[[2,3,4-tris(1-adamantyl)-6-methyl-5-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane?
The InChIKey is NAWCPAUUFFBJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H58O4/c1-24-39(46-22-34-20-44-34)37(42-14-28-5-29(15-42)7-30(6-28)16-42)36(41-11-25-2-26(12-41)4-27(3-25)13-41)38(40(24)47-23-35-21-45-35)43-17-31-8-32(18-43)10-33(9-31)19-43/h25-35H,2-23H2,1H3.
What are the key properties of 2-[[2,3,4-tris(1-adamantyl)-6-methyl-5-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane?
2-[[2,3,4-tris(1-adamantyl)-6-methyl-5-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane has a molecular weight of 638.93 g/mol, XLogP of 8.95, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,3,4-tris(1-adamantyl)-6-methyl-5-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane is sourced from PubChem (CID 87124678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).