4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;[1'-(2,2-difluoropropanoyloxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 2-oxoadamantane-1-carboxylate

C53H69F2O11S+ — CID 157184517

About 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;[1'-(2,2-difluoropropanoyloxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 2-oxoadamantane-1-carboxylate

4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;[1'-(2,2-difluoropropanoyloxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 2-oxoadamantane-1-carboxylate (PubChem CID 157184517) has the molecular formula C53H69F2O11S+ and a molecular weight of 952.19 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;[1'-(2,2-difluoropropanoyloxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 2-oxoadamantane-1-carboxylate.

Molecular Properties

• Compound Name: 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;[1'-(2,2-difluoropropanoyloxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 2-oxoadamantane-1-carboxylate
• PubChem CID: 157184517
• Molecular Formula: C53H69F2O11S+
• Molecular Weight: 952.19 g/mol
• Exact Mass: 951.45
• IUPAC Name: 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;[1'-(2,2-difluoropropanoyloxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 2-oxoadamantane-1-carboxylate
• SMILES: CC(C)(C)c1ccc([S+]2CCOCC2)cc1.CC(F)(F)C(=O)OC12CC3CC(C1)C1(OC(COC(=O)C45CC6CC(C4)C(=O)C(C6)C5)C(COC(=O)C45CC6CC(CC(C6)C4=O)C5)O1)C(C3)C2
• InChI: InChI=1S/C39H48F2O10.C14H21OS/c1-35(40,41)32(44)51-37-10-22-7-26(15-37)39(27(8-22)16-37)49-28(17-47-33(45)36-9-21-5-24(13-36)30(42)25(6-21)14-36)29(50-39)18-48-34(46)38-11-19-2-20(12-38)4-23(3-19)31(38)43;1-14(2,3)12-4-6-13(7-5-12)16-10-8-15-9-11-16/h19-29H,2-18H2,1H3;4-7H,8-11H2,1-3H3/q;+1
• InChIKey: AOYPXPRMFXJUIN-UHFFFAOYSA-N
• XLogP: 8.11
• TPSA: 140.73 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	952.19
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 2-oxoadamantane-1-carboxylate?

The IUPAC name of 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;[1'-(2,2-difluoropropanoyloxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 2-oxoadamantane-1-carboxylate (CID 157184517) is 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;[1'-(2,2-difluoropropanoyloxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 2-oxoadamantane-1-carboxylate.

What is the SMILES notation for 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;[1'-(2,2-difluoropropanoyloxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 2-oxoadamantane-1-carboxylate?

The canonical SMILES for 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;[1'-(2,2-difluoropropanoyloxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 2-oxoadamantane-1-carboxylate is CC(C)(C)c1ccc([S+]2CCOCC2)cc1.CC(F)(F)C(=O)OC12CC3CC(C1)C1(OC(COC(=O)C45CC6CC(C4)C(=O)C(C6)C5)C(COC(=O)C45CC6CC(CC(C6)C4=O)C5)O1)C(C3)C2.

What is the InChIKey of 4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;[1'-(2,2-difluoropropanoyloxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 2-oxoadamantane-1-carboxylate?

The InChIKey is AOYPXPRMFXJUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48F2O10.C14H21OS/c1-35(40,41)32(44)51-37-10-22-7-26(15-37)39(27(8-22)16-37)49-28(17-47-33(45)36-9-21-5-24(13-36)30(42)25(6-21)14-36)29(50-39)18-48-34(46)38-11-19-2-20(12-38)4-23(3-19)31(38)43;1-14(2,3)12-4-6-13(7-5-12)16-10-8-15-9-11-16/h19-29H,2-18H2,1H3;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)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 2-oxoadamantane-1-carboxylate?

4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;[1'-(2,2-difluoropropanoyloxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 2-oxoadamantane-1-carboxylate has a molecular weight of 952.19 g/mol, XLogP of 8.11, 9 rotatable bonds, 0 hydrogen bond donors, and 11 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)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 2-oxoadamantane-1-carboxylate is sourced from PubChem (CID 157184517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).