2,2-difluoropropyl 5-(propanoyloxymethyl)-5-(3,3,3-trifluoropropanoyloxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate

C25H33F5O8 — CID 118261407

About 2,2-difluoropropyl 5-(propanoyloxymethyl)-5-(3,3,3-trifluoropropanoyloxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate

2,2-difluoropropyl 5-(propanoyloxymethyl)-5-(3,3,3-trifluoropropanoyloxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate (PubChem CID 118261407) has the molecular formula C25H33F5O8 and a molecular weight of 556.52 g/mol. Its IUPAC name is 2,2-difluoropropyl 5-(propanoyloxymethyl)-5-(3,3,3-trifluoropropanoyloxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate.

Molecular Properties

• Compound Name: 2,2-difluoropropyl 5-(propanoyloxymethyl)-5-(3,3,3-trifluoropropanoyloxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate
• PubChem CID: 118261407
• Molecular Formula: C25H33F5O8
• Molecular Weight: 556.52 g/mol
• Exact Mass: 556.21
• IUPAC Name: 2,2-difluoropropyl 5-(propanoyloxymethyl)-5-(3,3,3-trifluoropropanoyloxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate
• SMILES: CCC(=O)OCC1(COC(=O)CC(F)(F)F)COC2(OC1)C1CC3CC2CC(C(=O)OCC(C)(F)F)(C3)C1
• InChI: InChI=1S/C25H33F5O8/c1-3-18(31)34-11-22(12-35-19(32)9-24(28,29)30)13-37-25(38-14-22)16-4-15-5-17(25)8-23(6-15,7-16)20(33)36-10-21(2,26)27/h15-17H,3-14H2,1-2H3
• InChIKey: USYBJUXXQICCFN-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 97.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.52
LogP ≤ 5	4.19
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 2,2-difluoropropyl 5-(propanoyloxymethyl)-5-(3,3,3-trifluoropropanoyloxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate?

The IUPAC name of 2,2-difluoropropyl 5-(propanoyloxymethyl)-5-(3,3,3-trifluoropropanoyloxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate (CID 118261407) is 2,2-difluoropropyl 5-(propanoyloxymethyl)-5-(3,3,3-trifluoropropanoyloxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate.

What is the SMILES notation for 2,2-difluoropropyl 5-(propanoyloxymethyl)-5-(3,3,3-trifluoropropanoyloxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate?

The canonical SMILES for 2,2-difluoropropyl 5-(propanoyloxymethyl)-5-(3,3,3-trifluoropropanoyloxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate is CCC(=O)OCC1(COC(=O)CC(F)(F)F)COC2(OC1)C1CC3CC2CC(C(=O)OCC(C)(F)F)(C3)C1.

What is the InChIKey of 2,2-difluoropropyl 5-(propanoyloxymethyl)-5-(3,3,3-trifluoropropanoyloxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate?

The InChIKey is USYBJUXXQICCFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F5O8/c1-3-18(31)34-11-22(12-35-19(32)9-24(28,29)30)13-37-25(38-14-22)16-4-15-5-17(25)8-23(6-15,7-16)20(33)36-10-21(2,26)27/h15-17H,3-14H2,1-2H3.

What are the key properties of 2,2-difluoropropyl 5-(propanoyloxymethyl)-5-(3,3,3-trifluoropropanoyloxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate?

2,2-difluoropropyl 5-(propanoyloxymethyl)-5-(3,3,3-trifluoropropanoyloxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate has a molecular weight of 556.52 g/mol, XLogP of 4.19, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoropropyl 5-(propanoyloxymethyl)-5-(3,3,3-trifluoropropanoyloxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate is sourced from PubChem (CID 118261407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).