2-[[3,5-bis(1-adamantyloxy)phenoxy]methyl]oxirane

C29H38O4 — CID 87124707

IUPAC2-[[3,5-bis(1-adamantyloxy)phenoxy]methyl]oxirane
SMILESc1c(OCC2CO2)cc(OC23CC4CC(CC(C4)C2)C3)cc1OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C29H38O4/c1-18-2-20-3-19(1)11-28(10-18,12-20)32-25-7-24(30-16-27-17-31-27)8-26(9-25)33-29-13-21-4-22(14-29)6-23(5-21)15-29/h7-9,18-23,27H,1-6,10-17H2
InChIKeyZWNDGJICMZXVJN-UHFFFAOYSA-N
MW450.62 g/mol
LogP6.16
Rot. Bonds7

About 2-[[3,5-bis(1-adamantyloxy)phenoxy]methyl]oxirane

2-[[3,5-bis(1-adamantyloxy)phenoxy]methyl]oxirane (PubChem CID 87124707) has the molecular formula C29H38O4 and a molecular weight of 450.62 g/mol. Its IUPAC name is 2-[[3,5-bis(1-adamantyloxy)phenoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[3,5-bis(1-adamantyloxy)phenoxy]methyl]oxirane
PubChem CID87124707
Molecular FormulaC29H38O4
Molecular Weight450.62 g/mol
Exact Mass450.28
IUPAC Name2-[[3,5-bis(1-adamantyloxy)phenoxy]methyl]oxirane
SMILESc1c(OCC2CO2)cc(OC23CC4CC(CC(C4)C2)C3)cc1OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C29H38O4/c1-18-2-20-3-19(1)11-28(10-18,12-20)32-25-7-24(30-16-27-17-31-27)8-26(9-25)33-29-13-21-4-22(14-29)6-23(5-21)15-29/h7-9,18-23,27H,1-6,10-17H2
InChIKeyZWNDGJICMZXVJN-UHFFFAOYSA-N
XLogP6.16
TPSA40.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.62
LogP ≤ 56.16
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-[[2,4,6-tris(1-adamantyloxy)phenoxy]methyl]oxirane
CID 87124661
2-[[2,6-bis(1-adamantyl)-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
CID 87124676
2-[[3,5-bis(1-adamantyl)-4-methylphenoxy]methyl]oxirane
CID 87124795
(2S)-2-[[4-(1-adamantyl)phenoxy]methyl]oxirane
CID 7067160
(2S)-2-[[4-[[(2S)-oxiran-2-yl]methoxy]phenoxy]methyl]oxirane
CID 677176
2-[(3,5-dibromophenoxy)methyl]oxirane
CID 101286971
2-[[2,3-bis(1-adamantyl)-4,5-dimethylphenoxy]methyl]oxirane
CID 87124958
2-[[2,4-bis(1-adamantyl)-5-methylphenoxy]methyl]oxirane
CID 87124833
2-[(4-chloro-3,5-dimethylphenoxy)methyl]oxirane
CID 43175697
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
2,6-dichloro-4-[[(2S)-oxiran-2-yl]methoxy]aniline
CID 58618737
2-[[2,4-bis(1-adamantyl)-3,6-bis(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
CID 87124981

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-bis(1-adamantyloxy)phenoxy]methyl]oxirane?
The IUPAC name of 2-[[3,5-bis(1-adamantyloxy)phenoxy]methyl]oxirane (CID 87124707) is 2-[[3,5-bis(1-adamantyloxy)phenoxy]methyl]oxirane.
What is the SMILES notation for 2-[[3,5-bis(1-adamantyloxy)phenoxy]methyl]oxirane?
The canonical SMILES for 2-[[3,5-bis(1-adamantyloxy)phenoxy]methyl]oxirane is c1c(OCC2CO2)cc(OC23CC4CC(CC(C4)C2)C3)cc1OC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[[3,5-bis(1-adamantyloxy)phenoxy]methyl]oxirane?
The InChIKey is ZWNDGJICMZXVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38O4/c1-18-2-20-3-19(1)11-28(10-18,12-20)32-25-7-24(30-16-27-17-31-27)8-26(9-25)33-29-13-21-4-22(14-29)6-23(5-21)15-29/h7-9,18-23,27H,1-6,10-17H2.
What are the key properties of 2-[[3,5-bis(1-adamantyloxy)phenoxy]methyl]oxirane?
2-[[3,5-bis(1-adamantyloxy)phenoxy]methyl]oxirane has a molecular weight of 450.62 g/mol, XLogP of 6.16, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-bis(1-adamantyloxy)phenoxy]methyl]oxirane is sourced from PubChem (CID 87124707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).