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

C32H42O4 — CID 87124676

IUPAC2-[[2,6-bis(1-adamantyl)-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
SMILESc1c(OCC2CO2)cc(C23CC4CC(CC(C4)C2)C3)c(OCC2CO2)c1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C32H42O4/c1-19-2-21-3-20(1)10-31(9-19,11-21)28-7-25(33-15-26-16-34-26)8-29(30(28)36-18-27-17-35-27)32-12-22-4-23(13-32)6-24(5-22)14-32/h7-8,19-24,26-27H,1-6,9-18H2
InChIKeyCYNQZBJXCHRQLW-UHFFFAOYSA-N
MW490.68 g/mol
LogP6.18
Rot. Bonds8

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

2-[[2,6-bis(1-adamantyl)-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane (PubChem CID 87124676) has the molecular formula C32H42O4 and a molecular weight of 490.68 g/mol. Its IUPAC name is 2-[[2,6-bis(1-adamantyl)-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[2,6-bis(1-adamantyl)-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
PubChem CID87124676
Molecular FormulaC32H42O4
Molecular Weight490.68 g/mol
Exact Mass490.31
IUPAC Name2-[[2,6-bis(1-adamantyl)-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
SMILESc1c(OCC2CO2)cc(C23CC4CC(CC(C4)C2)C3)c(OCC2CO2)c1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C32H42O4/c1-19-2-21-3-20(1)10-31(9-19,11-21)28-7-25(33-15-26-16-34-26)8-29(30(28)36-18-27-17-35-27)32-12-22-4-23(13-32)6-24(5-22)14-32/h7-8,19-24,26-27H,1-6,9-18H2
InChIKeyCYNQZBJXCHRQLW-UHFFFAOYSA-N
XLogP6.18
TPSA43.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.68
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[2,5-Ditert-butyl-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
CID 245545
Oxirane, 2,2'-[(1-methylethylidene)bis[4,1-phenyleneoxy-3,1-propanediyloxy-4,1-phenylene(1-methylethylidene)-4,1-phenyleneoxymethylene]]bis-
CID 56843695
(2S)-3-[4-[3-[4-[2-(1-adamantyl)-2-hydroxyethoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]propane-1,2-diol
CID 52944485
2-[4-(Adamantan-1-yl)phenoxymethyl]oxirane
CID 2770899
2,2-Bis(3-allyl-4-(glycidyloxy)phenyl)propane
CID 20135273
alpha,alpha'-Bis(4-oxiranylmethoxy-3,5-dimethylphenyl)-1,4-diisopropylbenzene
CID 90250117
2-[[4-[3,5-Dimethyl-4-(oxiran-2-ylmethoxy)phenyl]-2,6-dimethylphenoxy]methyl]oxirane;2-[[4-[4-(oxiran-2-ylmethoxy)phenyl]phenoxy]methyl]oxirane
CID 161604513
1,3-Bis(4-glycidyloxyphenyl)adamantane
CID 18704267
2-[[2-[1,1,2-Tris[2-(oxiran-2-ylmethoxy)phenyl]ethyl]phenoxy]methyl]oxirane
CID 21910034
2,2'-(Methylenebis(4-(1-methyl-1-(4-(oxiranylmethoxy)phenyl)ethyl)-2,1-phenylene)bis(oxymethylene))bisoxirane
CID 22081635
2,2',2'',2'''-(Ethane-1,2-diylidenetetrakis(phenyleneoxymethylene))tetraoxirane
CID 22140565
1-(2,4-Diglycidyloxyphenyl)adamantane
CID 24888073

Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-bis(1-adamantyl)-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane?
The IUPAC name of 2-[[2,6-bis(1-adamantyl)-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane (CID 87124676) is 2-[[2,6-bis(1-adamantyl)-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane.
What is the SMILES notation for 2-[[2,6-bis(1-adamantyl)-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane?
The canonical SMILES for 2-[[2,6-bis(1-adamantyl)-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane is c1c(OCC2CO2)cc(C23CC4CC(CC(C4)C2)C3)c(OCC2CO2)c1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[[2,6-bis(1-adamantyl)-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane?
The InChIKey is CYNQZBJXCHRQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42O4/c1-19-2-21-3-20(1)10-31(9-19,11-21)28-7-25(33-15-26-16-34-26)8-29(30(28)36-18-27-17-35-27)32-12-22-4-23(13-32)6-24(5-22)14-32/h7-8,19-24,26-27H,1-6,9-18H2.
What are the key properties of 2-[[2,6-bis(1-adamantyl)-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane?
2-[[2,6-bis(1-adamantyl)-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane has a molecular weight of 490.68 g/mol, XLogP of 6.18, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,6-bis(1-adamantyl)-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane is sourced from PubChem (CID 87124676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).