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

C26H32F2O8 — CID 58264665

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

[3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 58264665) has the molecular formula C26H32F2O8 and a molecular weight of 510.53 g/mol. Its IUPAC name is [3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

• Compound Name: [3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
• PubChem CID: 58264665
• Molecular Formula: C26H32F2O8
• Molecular Weight: 510.53 g/mol
• Exact Mass: 510.21
• IUPAC Name: [3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl] 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)OCCC(=O)OC1(C)C2CC3CC(C2)CC1C3
• InChI: InChI=1S/C26H32F2O8/c1-25(13-6-11-5-12(8-13)9-14(25)7-11)36-17(29)3-4-33-22(30)18-15-10-16-19(18)23(31)34-20(16)21(15)35-24(32)26(2,27)28/h11-16,18-21H,3-10H2,1-2H3
• InChIKey: KFGSDQIALGRWFU-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 105.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.53
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 58264665) is [3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

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

The canonical SMILES for [3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl] 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)OCCC(=O)OC1(C)C2CC3CC(C2)CC1C3.

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

The InChIKey is KFGSDQIALGRWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F2O8/c1-25(13-6-11-5-12(8-13)9-14(25)7-11)36-17(29)3-4-33-22(30)18-15-10-16-19(18)23(31)34-20(16)21(15)35-24(32)26(2,27)28/h11-16,18-21H,3-10H2,1-2H3.

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

[3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 510.53 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(2-methyl-2-adamantyl)oxy]-3-oxopropyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 58264665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).