4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;[1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 4-oxoadamantane-1-carboxylate

C41H55F2O8S+ — CID 158291655

About 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;[1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 4-oxoadamantane-1-carboxylate

4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;[1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 4-oxoadamantane-1-carboxylate (PubChem CID 158291655) has the molecular formula C41H55F2O8S+ and a molecular weight of 745.95 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;[1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 4-oxoadamantane-1-carboxylate.

Molecular Properties

• Compound Name: 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;[1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 4-oxoadamantane-1-carboxylate
• PubChem CID: 158291655
• Molecular Formula: C41H55F2O8S+
• Molecular Weight: 745.95 g/mol
• Exact Mass: 745.36
• IUPAC Name: 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;[1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 4-oxoadamantane-1-carboxylate
• SMILES: CC(C)(C)c1ccc([S+]2CCOCC2)cc1.CC(F)(F)C(=O)OC12CC3CC(C1)C1(OCC(COC(=O)C45CC6CC(C4)C(=O)C(C6)C5)O1)C(C3)C2
• InChI: InChI=1S/C27H34F2O7.C14H21OS/c1-24(28,29)22(31)36-26-7-15-4-18(10-26)27(19(5-15)11-26)34-13-20(35-27)12-33-23(32)25-6-14-2-16(8-25)21(30)17(3-14)9-25;1-14(2,3)12-4-6-13(7-5-12)16-10-8-15-9-11-16/h14-20H,2-13H2,1H3;4-7H,8-11H2,1-3H3/q;+1
• InChIKey: GLKUMBBUFBHJOR-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 97.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.95
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;[1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 4-oxoadamantane-1-carboxylate?

The IUPAC name of 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;[1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 4-oxoadamantane-1-carboxylate (CID 158291655) is 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;[1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 4-oxoadamantane-1-carboxylate.

What is the SMILES notation for 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;[1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 4-oxoadamantane-1-carboxylate?

The canonical SMILES for 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;[1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 4-oxoadamantane-1-carboxylate is CC(C)(C)c1ccc([S+]2CCOCC2)cc1.CC(F)(F)C(=O)OC12CC3CC(C1)C1(OCC(COC(=O)C45CC6CC(C4)C(=O)C(C6)C5)O1)C(C3)C2.

What is the InChIKey of 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;[1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 4-oxoadamantane-1-carboxylate?

The InChIKey is GLKUMBBUFBHJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F2O7.C14H21OS/c1-24(28,29)22(31)36-26-7-15-4-18(10-26)27(19(5-15)11-26)34-13-20(35-27)12-33-23(32)25-6-14-2-16(8-25)21(30)17(3-14)9-25;1-14(2,3)12-4-6-13(7-5-12)16-10-8-15-9-11-16/h14-20H,2-13H2,1H3;4-7H,8-11H2,1-3H3/q;+1.

What are the key properties of 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;[1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 4-oxoadamantane-1-carboxylate?

4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;[1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 4-oxoadamantane-1-carboxylate has a molecular weight of 745.95 g/mol, XLogP of 6.81, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;[1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 4-oxoadamantane-1-carboxylate is sourced from PubChem (CID 158291655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).