[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C24H28F2O9 — CID 58264667

About [2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 58264667) has the molecular formula C24H28F2O9 and a molecular weight of 498.48 g/mol. Its IUPAC name is [2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

• Compound Name: [2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
• PubChem CID: 58264667
• Molecular Formula: C24H28F2O9
• Molecular Weight: 498.48 g/mol
• Exact Mass: 498.17
• IUPAC Name: [2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
• SMILES: CC(F)(F)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OCC(=O)OC12CC3CC(CC(O)(C3)C1)C2
• InChI: InChI=1S/C24H28F2O9/c1-22(25,26)21(30)34-18-12-3-13-16(20(29)33-17(13)18)15(12)19(28)32-8-14(27)35-24-6-10-2-11(7-24)5-23(31,4-10)9-24/h10-13,15-18,31H,2-9H2,1H3
• InChIKey: BHHJCUHWGNWHEU-UHFFFAOYSA-N
• XLogP: 1.53
• TPSA: 125.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.48
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The IUPAC name of [2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 58264667) is [2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

What is the SMILES notation for [2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The canonical SMILES for [2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is CC(F)(F)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OCC(=O)OC12CC3CC(CC(O)(C3)C1)C2.

What is the InChIKey of [2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The InChIKey is BHHJCUHWGNWHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2O9/c1-22(25,26)21(30)34-18-12-3-13-16(20(29)33-17(13)18)15(12)19(28)32-8-14(27)35-24-6-10-2-11(7-24)5-23(31,4-10)9-24/h10-13,15-18,31H,2-9H2,1H3.

What are the key properties of [2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 498.48 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 58264667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).