2-[[2-[2-[2,4-bis(oxiran-2-ylmethoxy)phenyl]-1-adamantyl]-5-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane

C34H40O8 — CID 158777169

IUPAC2-[[2-[2-[2,4-bis(oxiran-2-ylmethoxy)phenyl]-1-adamantyl]-5-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
SMILESc1cc(C2C3CC4CC(C3)CC2(c2ccc(OCC3CO3)cc2OCC2CO2)C4)c(OCC2CO2)cc1OCC1CO1
InChIInChI=1S/C34H40O8/c1-3-29(31(41-18-27-16-39-27)8-23(1)35-12-25-14-37-25)33-22-6-20-5-21(7-22)11-34(33,10-20)30-4-2-24(36-13-26-15-38-26)9-32(30)42-19-28-17-40-28/h1-4,8-9,20-22,25-28,33H,5-7,10-19H2
InChIKeyIQPMIKUOBMWZOT-UHFFFAOYSA-N
MW576.69 g/mol
LogP4.66
Rot. Bonds14

About 2-[[2-[2-[2,4-bis(oxiran-2-ylmethoxy)phenyl]-1-adamantyl]-5-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane

2-[[2-[2-[2,4-bis(oxiran-2-ylmethoxy)phenyl]-1-adamantyl]-5-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane (PubChem CID 158777169) has the molecular formula C34H40O8 and a molecular weight of 576.69 g/mol. Its IUPAC name is 2-[[2-[2-[2,4-bis(oxiran-2-ylmethoxy)phenyl]-1-adamantyl]-5-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane.

Molecular Properties

Compound Name2-[[2-[2-[2,4-bis(oxiran-2-ylmethoxy)phenyl]-1-adamantyl]-5-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
PubChem CID158777169
Molecular FormulaC34H40O8
Molecular Weight576.69 g/mol
Exact Mass576.27
IUPAC Name2-[[2-[2-[2,4-bis(oxiran-2-ylmethoxy)phenyl]-1-adamantyl]-5-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane
SMILESc1cc(C2C3CC4CC(C3)CC2(c2ccc(OCC3CO3)cc2OCC2CO2)C4)c(OCC2CO2)cc1OCC1CO1
InChIInChI=1S/C34H40O8/c1-3-29(31(41-18-27-16-39-27)8-23(1)35-12-25-14-37-25)33-22-6-20-5-21(7-22)11-34(33,10-20)30-4-2-24(36-13-26-15-38-26)9-32(30)42-19-28-17-40-28/h1-4,8-9,20-22,25-28,33H,5-7,10-19H2
InChIKeyIQPMIKUOBMWZOT-UHFFFAOYSA-N
XLogP4.66
TPSA87.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.69
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[2-[2-[2,4-bis(oxiran-2-ylmethoxy)phenyl]-1-adamantyl]-5-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[2,4-bis(oxiran-2-ylmethoxy)phenyl]-1-adamantyl]-5-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane?
The IUPAC name of 2-[[2-[2-[2,4-bis(oxiran-2-ylmethoxy)phenyl]-1-adamantyl]-5-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane (CID 158777169) is 2-[[2-[2-[2,4-bis(oxiran-2-ylmethoxy)phenyl]-1-adamantyl]-5-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane.
What is the SMILES notation for 2-[[2-[2-[2,4-bis(oxiran-2-ylmethoxy)phenyl]-1-adamantyl]-5-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane?
The canonical SMILES for 2-[[2-[2-[2,4-bis(oxiran-2-ylmethoxy)phenyl]-1-adamantyl]-5-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane is c1cc(C2C3CC4CC(C3)CC2(c2ccc(OCC3CO3)cc2OCC2CO2)C4)c(OCC2CO2)cc1OCC1CO1.
What is the InChIKey of 2-[[2-[2-[2,4-bis(oxiran-2-ylmethoxy)phenyl]-1-adamantyl]-5-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane?
The InChIKey is IQPMIKUOBMWZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40O8/c1-3-29(31(41-18-27-16-39-27)8-23(1)35-12-25-14-37-25)33-22-6-20-5-21(7-22)11-34(33,10-20)30-4-2-24(36-13-26-15-38-26)9-32(30)42-19-28-17-40-28/h1-4,8-9,20-22,25-28,33H,5-7,10-19H2.
What are the key properties of 2-[[2-[2-[2,4-bis(oxiran-2-ylmethoxy)phenyl]-1-adamantyl]-5-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane?
2-[[2-[2-[2,4-bis(oxiran-2-ylmethoxy)phenyl]-1-adamantyl]-5-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane has a molecular weight of 576.69 g/mol, XLogP of 4.66, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-[2,4-bis(oxiran-2-ylmethoxy)phenyl]-1-adamantyl]-5-(oxiran-2-ylmethoxy)phenoxy]methyl]oxirane is sourced from PubChem (CID 158777169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).