(3-hydroxy-1-adamantyl)methyl 2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C22H25F2O10S- — CID 58264691

About (3-hydroxy-1-adamantyl)methyl 2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

(3-hydroxy-1-adamantyl)methyl 2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 58264691) has the molecular formula C22H25F2O10S- and a molecular weight of 519.50 g/mol. Its IUPAC name is (3-hydroxy-1-adamantyl)methyl 2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

• Compound Name: (3-hydroxy-1-adamantyl)methyl 2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
• PubChem CID: 58264691
• Molecular Formula: C22H25F2O10S-
• Molecular Weight: 519.50 g/mol
• Exact Mass: 519.11
• IUPAC Name: (3-hydroxy-1-adamantyl)methyl 2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
• SMILES: O=C1OC2C3CC(C2OC(=O)C(F)(F)SOO[O-])C(C(=O)OCC24CC5CC(CC(O)(C5)C2)C4)C13
• InChI: InChI=1S/C22H26F2O10S/c23-22(24,35-34-33-29)19(27)32-16-11-2-12-14(18(26)31-15(12)16)13(11)17(25)30-8-20-3-9-1-10(4-20)6-21(28,5-9)7-20/h9-16,28-29H,1-8H2/p-1
• InChIKey: MDYVMCRBJHZHBN-UHFFFAOYSA-M
• XLogP: 1.04
• TPSA: 140.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.50
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-1-adamantyl)methyl 2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The IUPAC name of (3-hydroxy-1-adamantyl)methyl 2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 58264691) is (3-hydroxy-1-adamantyl)methyl 2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

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

The canonical SMILES for (3-hydroxy-1-adamantyl)methyl 2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is O=C1OC2C3CC(C2OC(=O)C(F)(F)SOO[O-])C(C(=O)OCC24CC5CC(CC(O)(C5)C2)C4)C13.

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

The InChIKey is MDYVMCRBJHZHBN-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H26F2O10S/c23-22(24,35-34-33-29)19(27)32-16-11-2-12-14(18(26)31-15(12)16)13(11)17(25)30-8-20-3-9-1-10(4-20)6-21(28,5-9)7-20/h9-16,28-29H,1-8H2/p-1.

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

(3-hydroxy-1-adamantyl)methyl 2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 519.50 g/mol, XLogP of 1.04, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3-hydroxy-1-adamantyl)methyl 2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 58264691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).