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

C30H40O2 — CID 87124795

IUPAC2-[[3,5-bis(1-adamantyl)-4-methylphenoxy]methyl]oxirane
SMILESCc1c(C23CC4CC(CC(C4)C2)C3)cc(OCC2CO2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C30H40O2/c1-18-27(29-10-19-2-20(11-29)4-21(3-19)12-29)8-25(31-16-26-17-32-26)9-28(18)30-13-22-5-23(14-30)7-24(6-22)15-30/h8-9,19-24,26H,2-7,10-17H2,1H3
InChIKeyMDKHOOACANABCQ-UHFFFAOYSA-N
MW432.65 g/mol
LogP6.71
Rot. Bonds5

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

2-[[3,5-bis(1-adamantyl)-4-methylphenoxy]methyl]oxirane (PubChem CID 87124795) has the molecular formula C30H40O2 and a molecular weight of 432.65 g/mol. Its IUPAC name is 2-[[3,5-bis(1-adamantyl)-4-methylphenoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[3,5-bis(1-adamantyl)-4-methylphenoxy]methyl]oxirane
PubChem CID87124795
Molecular FormulaC30H40O2
Molecular Weight432.65 g/mol
Exact Mass432.30
IUPAC Name2-[[3,5-bis(1-adamantyl)-4-methylphenoxy]methyl]oxirane
SMILESCc1c(C23CC4CC(CC(C4)C2)C3)cc(OCC2CO2)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C30H40O2/c1-18-27(29-10-19-2-20(11-29)4-21(3-19)12-29)8-25(31-16-26-17-32-26)9-28(18)30-13-22-5-23(14-30)7-24(6-22)15-30/h8-9,19-24,26H,2-7,10-17H2,1H3
InChIKeyMDKHOOACANABCQ-UHFFFAOYSA-N
XLogP6.71
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.65
LogP ≤ 56.71
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-[[2,6-bis(1-adamantyl)-4-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
CID 87124676
2-[[2,5-bis(1-adamantyl)-3,6-dimethylphenoxy]methyl]oxirane
CID 87124749
2-[[2,4-bis(1-adamantyl)-5-methylphenoxy]methyl]oxirane
CID 87124833
2-[[2,3-bis(1-adamantyl)-4,5-dimethylphenoxy]methyl]oxirane
CID 87124958
2-[[3,5-bis(1-adamantyloxy)phenoxy]methyl]oxirane
CID 87124707
(2S)-2-[[4-(1-adamantyl)phenoxy]methyl]oxirane
CID 7067160
2-[[2,3,4-tris(1-adamantyl)-6-methyl-5-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
CID 87124678
2-[[2,4-bis(1-adamantyl)-3,6-bis(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
CID 87124981
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-[(3,4-dibromo-5-methylphenoxy)methyl]oxirane
CID 101298514
2-[[2,4,6-tris(1-adamantyloxy)phenoxy]methyl]oxirane
CID 87124661

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-bis(1-adamantyl)-4-methylphenoxy]methyl]oxirane?
The IUPAC name of 2-[[3,5-bis(1-adamantyl)-4-methylphenoxy]methyl]oxirane (CID 87124795) is 2-[[3,5-bis(1-adamantyl)-4-methylphenoxy]methyl]oxirane.
What is the SMILES notation for 2-[[3,5-bis(1-adamantyl)-4-methylphenoxy]methyl]oxirane?
The canonical SMILES for 2-[[3,5-bis(1-adamantyl)-4-methylphenoxy]methyl]oxirane is Cc1c(C23CC4CC(CC(C4)C2)C3)cc(OCC2CO2)cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[[3,5-bis(1-adamantyl)-4-methylphenoxy]methyl]oxirane?
The InChIKey is MDKHOOACANABCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40O2/c1-18-27(29-10-19-2-20(11-29)4-21(3-19)12-29)8-25(31-16-26-17-32-26)9-28(18)30-13-22-5-23(14-30)7-24(6-22)15-30/h8-9,19-24,26H,2-7,10-17H2,1H3.
What are the key properties of 2-[[3,5-bis(1-adamantyl)-4-methylphenoxy]methyl]oxirane?
2-[[3,5-bis(1-adamantyl)-4-methylphenoxy]methyl]oxirane has a molecular weight of 432.65 g/mol, XLogP of 6.71, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-bis(1-adamantyl)-4-methylphenoxy]methyl]oxirane is sourced from PubChem (CID 87124795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).