2-[2-[3-[2,4-bis(oxiran-2-ylmethoxy)phenyl]-1-adamantyl]-5-(oxiran-2-ylmethoxy)phenoxy]oxetane

C34H40O8 — CID 163686714

About 2-[2-[3-[2,4-bis(oxiran-2-ylmethoxy)phenyl]-1-adamantyl]-5-(oxiran-2-ylmethoxy)phenoxy]oxetane

2-[2-[3-[2,4-bis(oxiran-2-ylmethoxy)phenyl]-1-adamantyl]-5-(oxiran-2-ylmethoxy)phenoxy]oxetane (PubChem CID 163686714) has the molecular formula C34H40O8 and a molecular weight of 576.69 g/mol. Its IUPAC name is 2-[2-[3-[2,4-bis(oxiran-2-ylmethoxy)phenyl]-1-adamantyl]-5-(oxiran-2-ylmethoxy)phenoxy]oxetane.

Molecular Properties

• Compound Name: 2-[2-[3-[2,4-bis(oxiran-2-ylmethoxy)phenyl]-1-adamantyl]-5-(oxiran-2-ylmethoxy)phenoxy]oxetane
• PubChem CID: 163686714
• Molecular Formula: C34H40O8
• Molecular Weight: 576.69 g/mol
• Exact Mass: 576.27
• IUPAC Name: 2-[2-[3-[2,4-bis(oxiran-2-ylmethoxy)phenyl]-1-adamantyl]-5-(oxiran-2-ylmethoxy)phenoxy]oxetane
• SMILES: c1cc(C23CC4CC(C2)CC(c2ccc(OCC5CO5)cc2OC2CCO2)(C4)C3)c(OCC2CO2)cc1OCC1CO1
• InChI: InChI=1S/C34H40O8/c1-3-28(30(41-19-27-18-40-27)8-23(1)36-14-25-16-38-25)33-10-21-7-22(11-33)13-34(12-21,20-33)29-4-2-24(37-15-26-17-39-26)9-31(29)42-32-5-6-35-32/h1-4,8-9,21-22,25-27,32H,5-7,10-20H2
• InChIKey: JPMJQQUEVRIDCH-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 83.74 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.69
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[2,4-bis(oxiran-2-ylmethoxy)phenyl]-1-adamantyl]-5-(oxiran-2-ylmethoxy)phenoxy]oxetane?

The IUPAC name of 2-[2-[3-[2,4-bis(oxiran-2-ylmethoxy)phenyl]-1-adamantyl]-5-(oxiran-2-ylmethoxy)phenoxy]oxetane (CID 163686714) is 2-[2-[3-[2,4-bis(oxiran-2-ylmethoxy)phenyl]-1-adamantyl]-5-(oxiran-2-ylmethoxy)phenoxy]oxetane.

What is the SMILES notation for 2-[2-[3-[2,4-bis(oxiran-2-ylmethoxy)phenyl]-1-adamantyl]-5-(oxiran-2-ylmethoxy)phenoxy]oxetane?

The canonical SMILES for 2-[2-[3-[2,4-bis(oxiran-2-ylmethoxy)phenyl]-1-adamantyl]-5-(oxiran-2-ylmethoxy)phenoxy]oxetane is c1cc(C23CC4CC(C2)CC(c2ccc(OCC5CO5)cc2OC2CCO2)(C4)C3)c(OCC2CO2)cc1OCC1CO1.

What is the InChIKey of 2-[2-[3-[2,4-bis(oxiran-2-ylmethoxy)phenyl]-1-adamantyl]-5-(oxiran-2-ylmethoxy)phenoxy]oxetane?

The InChIKey is JPMJQQUEVRIDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40O8/c1-3-28(30(41-19-27-18-40-27)8-23(1)36-14-25-16-38-25)33-10-21-7-22(11-33)13-34(12-21,20-33)29-4-2-24(37-15-26-17-39-26)9-31(29)42-32-5-6-35-32/h1-4,8-9,21-22,25-27,32H,5-7,10-20H2.

What are the key properties of 2-[2-[3-[2,4-bis(oxiran-2-ylmethoxy)phenyl]-1-adamantyl]-5-(oxiran-2-ylmethoxy)phenoxy]oxetane?

2-[2-[3-[2,4-bis(oxiran-2-ylmethoxy)phenyl]-1-adamantyl]-5-(oxiran-2-ylmethoxy)phenoxy]oxetane has a molecular weight of 576.69 g/mol, XLogP of 4.93, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[2,4-bis(oxiran-2-ylmethoxy)phenyl]-1-adamantyl]-5-(oxiran-2-ylmethoxy)phenoxy]oxetane is sourced from PubChem (CID 163686714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).