(4-oxo-1-adamantyl) 2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetate

C21H21F2NO8S — CID 90924046

About (4-oxo-1-adamantyl) 2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetate

(4-oxo-1-adamantyl) 2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetate (PubChem CID 90924046) has the molecular formula C21H21F2NO8S and a molecular weight of 485.46 g/mol. Its IUPAC name is (4-oxo-1-adamantyl) 2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetate.

Molecular Properties

• Compound Name: (4-oxo-1-adamantyl) 2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetate
• PubChem CID: 90924046
• Molecular Formula: C21H21F2NO8S
• Molecular Weight: 485.46 g/mol
• Exact Mass: 485.10
• IUPAC Name: (4-oxo-1-adamantyl) 2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetate
• SMILES: O=C1C2CC3CC1CC(OC(=O)C(F)(F)S(=O)(=O)On1c(O)c4c(c1O)C1C=CC4C1)(C3)C2
• InChI: InChI=1S/C21H21F2NO8S/c22-21(23,19(28)31-20-6-9-3-12(7-20)16(25)13(4-9)8-20)33(29,30)32-24-17(26)14-10-1-2-11(5-10)15(14)18(24)27/h1-2,9-13,26-27H,3-8H2
• InChIKey: FEZOVYYWRSHEAC-UHFFFAOYSA-N
• XLogP: 2.08
• TPSA: 132.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.46
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-oxo-1-adamantyl) 2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetate?

The IUPAC name of (4-oxo-1-adamantyl) 2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetate (CID 90924046) is (4-oxo-1-adamantyl) 2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetate.

What is the SMILES notation for (4-oxo-1-adamantyl) 2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetate?

The canonical SMILES for (4-oxo-1-adamantyl) 2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetate is O=C1C2CC3CC1CC(OC(=O)C(F)(F)S(=O)(=O)On1c(O)c4c(c1O)C1C=CC4C1)(C3)C2.

What is the InChIKey of (4-oxo-1-adamantyl) 2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetate?

The InChIKey is FEZOVYYWRSHEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2NO8S/c22-21(23,19(28)31-20-6-9-3-12(7-20)16(25)13(4-9)8-20)33(29,30)32-24-17(26)14-10-1-2-11(5-10)15(14)18(24)27/h1-2,9-13,26-27H,3-8H2.

What are the key properties of (4-oxo-1-adamantyl) 2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetate?

(4-oxo-1-adamantyl) 2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetate has a molecular weight of 485.46 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4-oxo-1-adamantyl) 2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetate is sourced from PubChem (CID 90924046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).