[5-(acetyloxymethyl)-5-[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate

C22H27F5O8 — CID 118261393

About [5-(acetyloxymethyl)-5-[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate

[5-(acetyloxymethyl)-5-[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate (PubChem CID 118261393) has the molecular formula C22H27F5O8 and a molecular weight of 514.44 g/mol. Its IUPAC name is [5-(acetyloxymethyl)-5-[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate.

Molecular Properties

• Compound Name: [5-(acetyloxymethyl)-5-[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate
• PubChem CID: 118261393
• Molecular Formula: C22H27F5O8
• Molecular Weight: 514.44 g/mol
• Exact Mass: 514.16
• IUPAC Name: [5-(acetyloxymethyl)-5-[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate
• SMILES: CC(=O)OCC1(COC(=O)C(F)(F)F)COC2(OC1)C1CC3CC2CC(OC(=O)C(C)(F)F)(C3)C1
• InChI: InChI=1S/C22H27F5O8/c1-12(28)31-8-19(9-32-17(30)22(25,26)27)10-33-21(34-11-19)14-3-13-4-15(21)7-20(5-13,6-14)35-16(29)18(2,23)24/h13-15H,3-11H2,1-2H3
• InChIKey: UYIJBAYAZINPLX-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 97.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.44
LogP ≤ 5	3.16
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 [5-(acetyloxymethyl)-5-[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate?

The IUPAC name of [5-(acetyloxymethyl)-5-[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate (CID 118261393) is [5-(acetyloxymethyl)-5-[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate.

What is the SMILES notation for [5-(acetyloxymethyl)-5-[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate?

The canonical SMILES for [5-(acetyloxymethyl)-5-[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate is CC(=O)OCC1(COC(=O)C(F)(F)F)COC2(OC1)C1CC3CC2CC(OC(=O)C(C)(F)F)(C3)C1.

What is the InChIKey of [5-(acetyloxymethyl)-5-[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate?

The InChIKey is UYIJBAYAZINPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F5O8/c1-12(28)31-8-19(9-32-17(30)22(25,26)27)10-33-21(34-11-19)14-3-13-4-15(21)7-20(5-13,6-14)35-16(29)18(2,23)24/h13-15H,3-11H2,1-2H3.

What are the key properties of [5-(acetyloxymethyl)-5-[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate?

[5-(acetyloxymethyl)-5-[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate has a molecular weight of 514.44 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(acetyloxymethyl)-5-[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate is sourced from PubChem (CID 118261393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).