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

C26H30F2O11 — CID 58264663

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

[2-[(3-hydroxy-1-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 58264663) has the molecular formula C26H30F2O11 and a molecular weight of 556.51 g/mol. Its IUPAC name is [2-[(3-hydroxy-1-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-[(3-hydroxy-1-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: 58264663
• Molecular Formula: C26H30F2O11
• Molecular Weight: 556.51 g/mol
• Exact Mass: 556.18
• IUPAC Name: [2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 2-[2-(2,2-difluoropropanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
• SMILES: CC(F)(F)C(=O)OCC(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OCC(=O)OC12CC3CC(CC(O)(C3)C1)C2
• InChI: InChI=1S/C26H30F2O11/c1-24(27,28)23(33)36-8-15(29)37-19-13-3-14-18(22(32)38-20(14)19)17(13)21(31)35-9-16(30)39-26-6-11-2-12(7-26)5-25(34,4-11)10-26/h11-14,17-20,34H,2-10H2,1H3
• InChIKey: NNDMVEBIIMWZPK-UHFFFAOYSA-N
• XLogP: 1.07
• TPSA: 151.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.51
LogP ≤ 5	1.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-(2,2-difluoropropanoyloxy)acetyl]oxy-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-(2,2-difluoropropanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 58264663) is [2-[(3-hydroxy-1-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-[(3-hydroxy-1-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-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 2-[2-(2,2-difluoropropanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is CC(F)(F)C(=O)OCC(=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-(2,2-difluoropropanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The InChIKey is NNDMVEBIIMWZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2O11/c1-24(27,28)23(33)36-8-15(29)37-19-13-3-14-18(22(32)38-20(14)19)17(13)21(31)35-9-16(30)39-26-6-11-2-12(7-26)5-25(34,4-11)10-26/h11-14,17-20,34H,2-10H2,1H3.

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

[2-[(3-hydroxy-1-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 556.51 g/mol, XLogP of 1.07, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3-hydroxy-1-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 58264663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).