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

C28H34F2O10 — CID 58264652

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

[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-[2-(2,2-difluoropropanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 58264652) has the molecular formula C28H34F2O10 and a molecular weight of 568.57 g/mol. Its IUPAC name is [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-[2-(2,2-difluoropropanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

• Compound Name: [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-[2-(2,2-difluoropropanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
• PubChem CID: 58264652
• Molecular Formula: C28H34F2O10
• Molecular Weight: 568.57 g/mol
• Exact Mass: 568.21
• IUPAC Name: [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-[2-(2,2-difluoropropanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
• SMILES: CCC1(OC(=O)COC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)COC(=O)C(C)(F)F)C2CC3CC(C2)CC1C3
• InChI: InChI=1S/C28H34F2O10/c1-3-28(14-5-12-4-13(7-14)8-15(28)6-12)40-19(32)11-36-24(33)20-16-9-17-21(20)25(34)39-23(17)22(16)38-18(31)10-37-26(35)27(2,29)30/h12-17,20-23H,3-11H2,1-2H3
• InChIKey: YDKPNRXRVWHJBA-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 131.50 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.57
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-[2-(2,2-difluoropropanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 58264652) is [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-[2-(2,2-difluoropropanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

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

The canonical SMILES for [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-[2-(2,2-difluoropropanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is CCC1(OC(=O)COC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)COC(=O)C(C)(F)F)C2CC3CC(C2)CC1C3.

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

The InChIKey is YDKPNRXRVWHJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F2O10/c1-3-28(14-5-12-4-13(7-14)8-15(28)6-12)40-19(32)11-36-24(33)20-16-9-17-21(20)25(34)39-23(17)22(16)38-18(31)10-37-26(35)27(2,29)30/h12-17,20-23H,3-11H2,1-2H3.

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

[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-[2-(2,2-difluoropropanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 568.57 g/mol, XLogP of 2.60, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-[2-(2,2-difluoropropanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 58264652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).