2-[[4-[2-[4-[1,1-bis[4-(oxiran-2-ylmethoxy)cyclohexyl]ethyl]cyclohexyl]propan-2-yl]cyclohexyl]oxymethyl]oxirane

C38H64O6 — CID 118282146

About 2-[[4-[2-[4-[1,1-bis[4-(oxiran-2-ylmethoxy)cyclohexyl]ethyl]cyclohexyl]propan-2-yl]cyclohexyl]oxymethyl]oxirane

2-[[4-[2-[4-[1,1-bis[4-(oxiran-2-ylmethoxy)cyclohexyl]ethyl]cyclohexyl]propan-2-yl]cyclohexyl]oxymethyl]oxirane (PubChem CID 118282146) has the molecular formula C38H64O6 and a molecular weight of 616.92 g/mol. Its IUPAC name is 2-[[4-[2-[4-[1,1-bis[4-(oxiran-2-ylmethoxy)cyclohexyl]ethyl]cyclohexyl]propan-2-yl]cyclohexyl]oxymethyl]oxirane.

Molecular Properties

• Compound Name: 2-[[4-[2-[4-[1,1-bis[4-(oxiran-2-ylmethoxy)cyclohexyl]ethyl]cyclohexyl]propan-2-yl]cyclohexyl]oxymethyl]oxirane
• PubChem CID: 118282146
• Molecular Formula: C38H64O6
• Molecular Weight: 616.92 g/mol
• Exact Mass: 616.47
• IUPAC Name: 2-[[4-[2-[4-[1,1-bis[4-(oxiran-2-ylmethoxy)cyclohexyl]ethyl]cyclohexyl]propan-2-yl]cyclohexyl]oxymethyl]oxirane
• SMILES: CC(C)(C1CCC(OCC2CO2)CC1)C1CCC(C(C)(C2CCC(OCC3CO3)CC2)C2CCC(OCC3CO3)CC2)CC1
• InChI: InChI=1S/C38H64O6/c1-37(2,27-8-14-31(15-9-27)39-20-34-23-42-34)26-4-6-28(7-5-26)38(3,29-10-16-32(17-11-29)40-21-35-24-43-35)30-12-18-33(19-13-30)41-22-36-25-44-36/h26-36H,4-25H2,1-3H3
• InChIKey: PLWWRYGEURZMGU-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 65.28 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.92
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[4-[1,1-bis[4-(oxiran-2-ylmethoxy)cyclohexyl]ethyl]cyclohexyl]propan-2-yl]cyclohexyl]oxymethyl]oxirane?

The IUPAC name of 2-[[4-[2-[4-[1,1-bis[4-(oxiran-2-ylmethoxy)cyclohexyl]ethyl]cyclohexyl]propan-2-yl]cyclohexyl]oxymethyl]oxirane (CID 118282146) is 2-[[4-[2-[4-[1,1-bis[4-(oxiran-2-ylmethoxy)cyclohexyl]ethyl]cyclohexyl]propan-2-yl]cyclohexyl]oxymethyl]oxirane.

What is the SMILES notation for 2-[[4-[2-[4-[1,1-bis[4-(oxiran-2-ylmethoxy)cyclohexyl]ethyl]cyclohexyl]propan-2-yl]cyclohexyl]oxymethyl]oxirane?

The canonical SMILES for 2-[[4-[2-[4-[1,1-bis[4-(oxiran-2-ylmethoxy)cyclohexyl]ethyl]cyclohexyl]propan-2-yl]cyclohexyl]oxymethyl]oxirane is CC(C)(C1CCC(OCC2CO2)CC1)C1CCC(C(C)(C2CCC(OCC3CO3)CC2)C2CCC(OCC3CO3)CC2)CC1.

What is the InChIKey of 2-[[4-[2-[4-[1,1-bis[4-(oxiran-2-ylmethoxy)cyclohexyl]ethyl]cyclohexyl]propan-2-yl]cyclohexyl]oxymethyl]oxirane?

The InChIKey is PLWWRYGEURZMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H64O6/c1-37(2,27-8-14-31(15-9-27)39-20-34-23-42-34)26-4-6-28(7-5-26)38(3,29-10-16-32(17-11-29)40-21-35-24-43-35)30-12-18-33(19-13-30)41-22-36-25-44-36/h26-36H,4-25H2,1-3H3.

What are the key properties of 2-[[4-[2-[4-[1,1-bis[4-(oxiran-2-ylmethoxy)cyclohexyl]ethyl]cyclohexyl]propan-2-yl]cyclohexyl]oxymethyl]oxirane?

2-[[4-[2-[4-[1,1-bis[4-(oxiran-2-ylmethoxy)cyclohexyl]ethyl]cyclohexyl]propan-2-yl]cyclohexyl]oxymethyl]oxirane has a molecular weight of 616.92 g/mol, XLogP of 7.75, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-[4-[1,1-bis[4-(oxiran-2-ylmethoxy)cyclohexyl]ethyl]cyclohexyl]propan-2-yl]cyclohexyl]oxymethyl]oxirane is sourced from PubChem (CID 118282146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).