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

C24H28F2O10 — CID 58264664

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

[2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 58264664) has the molecular formula C24H28F2O10 and a molecular weight of 514.47 g/mol. Its IUPAC name is [2-[(3,5-dihydroxy-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-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
• PubChem CID: 58264664
• Molecular Formula: C24H28F2O10
• Molecular Weight: 514.47 g/mol
• Exact Mass: 514.17
• IUPAC Name: [2-[(3,5-dihydroxy-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(O)(CC(O)(C3)C1)C2
• InChI: InChI=1S/C24H28F2O10/c1-21(25,26)20(30)35-17-11-2-12-15(19(29)34-16(12)17)14(11)18(28)33-6-13(27)36-24-5-10-3-22(31,8-24)7-23(32,4-10)9-24/h10-12,14-17,31-32H,2-9H2,1H3
• InChIKey: DDSRNMMEQRYQNZ-UHFFFAOYSA-N
• XLogP: 0.65
• TPSA: 145.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.47
LogP ≤ 5	0.65
H-Bond Donors ≤ 5	2
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-[(3,5-dihydroxy-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-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 58264664) is [2-[(3,5-dihydroxy-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-[(3,5-dihydroxy-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-[(3,5-dihydroxy-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(O)(CC(O)(C3)C1)C2.

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

The InChIKey is DDSRNMMEQRYQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2O10/c1-21(25,26)20(30)35-17-11-2-12-15(19(29)34-16(12)17)14(11)18(28)33-6-13(27)36-24-5-10-3-22(31,8-24)7-23(32,4-10)9-24/h10-12,14-17,31-32H,2-9H2,1H3.

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

[2-[(3,5-dihydroxy-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 514.47 g/mol, XLogP of 0.65, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3,5-dihydroxy-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 58264664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).