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

C25H32F2O8 — CID 58264656

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

[3-(2-hydroxyethoxy)-1-adamantyl]methyl 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 58264656) has the molecular formula C25H32F2O8 and a molecular weight of 498.52 g/mol. Its IUPAC name is [3-(2-hydroxyethoxy)-1-adamantyl]methyl 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

• Compound Name: [3-(2-hydroxyethoxy)-1-adamantyl]methyl 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
• PubChem CID: 58264656
• Molecular Formula: C25H32F2O8
• Molecular Weight: 498.52 g/mol
• Exact Mass: 498.21
• IUPAC Name: [3-(2-hydroxyethoxy)-1-adamantyl]methyl 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)OCC12CC3CC(C1)CC(OCCO)(C3)C2
• InChI: InChI=1S/C25H32F2O8/c1-23(26,27)22(31)35-19-14-5-15-17(21(30)34-18(15)19)16(14)20(29)32-11-24-6-12-4-13(7-24)9-25(8-12,10-24)33-3-2-28/h12-19,28H,2-11H2,1H3
• InChIKey: JQRVNZJXEJDCSC-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.52
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	1
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-hydroxyethoxy)-1-adamantyl]methyl 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The IUPAC name of [3-(2-hydroxyethoxy)-1-adamantyl]methyl 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 58264656) is [3-(2-hydroxyethoxy)-1-adamantyl]methyl 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

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

The canonical SMILES for [3-(2-hydroxyethoxy)-1-adamantyl]methyl 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)OCC12CC3CC(C1)CC(OCCO)(C3)C2.

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

The InChIKey is JQRVNZJXEJDCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2O8/c1-23(26,27)22(31)35-19-14-5-15-17(21(30)34-18(15)19)16(14)20(29)32-11-24-6-12-4-13(7-24)9-25(8-12,10-24)33-3-2-28/h12-19,28H,2-11H2,1H3.

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

[3-(2-hydroxyethoxy)-1-adamantyl]methyl 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 498.52 g/mol, XLogP of 2.25, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2-hydroxyethoxy)-1-adamantyl]methyl 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 58264656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).