2-[4-[4-(4-ethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)cyclohexyl]-2,3-difluorophenyl]oxirane

C24H32F2O — CID 89181500

About 2-[4-[4-(4-ethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)cyclohexyl]-2,3-difluorophenyl]oxirane

2-[4-[4-(4-ethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)cyclohexyl]-2,3-difluorophenyl]oxirane (PubChem CID 89181500) has the molecular formula C24H32F2O and a molecular weight of 374.52 g/mol. Its IUPAC name is 2-[4-[4-(4-ethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)cyclohexyl]-2,3-difluorophenyl]oxirane.

Molecular Properties

• Compound Name: 2-[4-[4-(4-ethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)cyclohexyl]-2,3-difluorophenyl]oxirane
• PubChem CID: 89181500
• Molecular Formula: C24H32F2O
• Molecular Weight: 374.52 g/mol
• Exact Mass: 374.24
• IUPAC Name: 2-[4-[4-(4-ethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)cyclohexyl]-2,3-difluorophenyl]oxirane
• SMILES: CCC1CCC2C1CCC2C1CCC(c2ccc(C3CO3)c(F)c2F)CC1
• InChI: InChI=1S/C24H32F2O/c1-2-14-7-8-20-17(14)9-10-18(20)15-3-5-16(6-4-15)19-11-12-21(22-13-27-22)24(26)23(19)25/h11-12,14-18,20,22H,2-10,13H2,1H3
• InChIKey: RRRPKZICHDBHIL-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 12.53 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	374.52
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-ethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)cyclohexyl]-2,3-difluorophenyl]oxirane?

The IUPAC name of 2-[4-[4-(4-ethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)cyclohexyl]-2,3-difluorophenyl]oxirane (CID 89181500) is 2-[4-[4-(4-ethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)cyclohexyl]-2,3-difluorophenyl]oxirane.

What is the SMILES notation for 2-[4-[4-(4-ethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)cyclohexyl]-2,3-difluorophenyl]oxirane?

The canonical SMILES for 2-[4-[4-(4-ethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)cyclohexyl]-2,3-difluorophenyl]oxirane is CCC1CCC2C1CCC2C1CCC(c2ccc(C3CO3)c(F)c2F)CC1.

What is the InChIKey of 2-[4-[4-(4-ethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)cyclohexyl]-2,3-difluorophenyl]oxirane?

The InChIKey is RRRPKZICHDBHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F2O/c1-2-14-7-8-20-17(14)9-10-18(20)15-3-5-16(6-4-15)19-11-12-21(22-13-27-22)24(26)23(19)25/h11-12,14-18,20,22H,2-10,13H2,1H3.

What are the key properties of 2-[4-[4-(4-ethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)cyclohexyl]-2,3-difluorophenyl]oxirane?

2-[4-[4-(4-ethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)cyclohexyl]-2,3-difluorophenyl]oxirane has a molecular weight of 374.52 g/mol, XLogP of 6.77, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(4-ethyl-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl)cyclohexyl]-2,3-difluorophenyl]oxirane is sourced from PubChem (CID 89181500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).