(2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methoxymethyl 2-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;methyl 2,2-difluoropropanoate;4-phenyl-1,4-oxathian-4-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;tris(triphenylsulfanium)

C179H204F12O24S6+6 — CID 158421977

About (2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methoxymethyl 2-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;methyl 2,2-difluoropropanoate;4-phenyl-1,4-oxathian-4-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;tris(triphenylsulfanium)

(2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methoxymethyl 2-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;methyl 2,2-difluoropropanoate;4-phenyl-1,4-oxathian-4-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;tris(triphenylsulfanium) (PubChem CID 158421977) has the molecular formula C179H204F12O24S6+6 and a molecular weight of 3159.95 g/mol. Its IUPAC name is (2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methoxymethyl 2-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;methyl 2,2-difluoropropanoate;4-phenyl-1,4-oxathian-4-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;tris(triphenylsulfanium).

Molecular Properties

• Compound Name: (2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methoxymethyl 2-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;methyl 2,2-difluoropropanoate;4-phenyl-1,4-oxathian-4-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;tris(triphenylsulfanium)
• PubChem CID: 158421977
• Molecular Formula: C179H204F12O24S6+6
• Molecular Weight: 3159.95 g/mol
• Exact Mass: 3157.28
• IUPAC Name: (2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methoxymethyl 2-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;methyl 2,2-difluoropropanoate;4-phenyl-1,4-oxathian-4-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;tris(triphenylsulfanium)
• SMILES: CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CCC1(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(C)(F)F)C2CC3CC(C2)CC1C3.COC(=O)C(C)(F)F.COCOC(=O)C12CC3CC(CC(C3)C1OC(=O)C(C)(F)F)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+]2CCCCC2)cc1.c1ccc([S+]2CCOCC2)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
• InChI: InChI=1S/C24H30F2O6.C18H13OS.3C18H15S.C16H22F2O5.3C14H20F2O3.C11H15S.C10H13OS.C4H6F2O2/c1-3-24(12-5-10-4-11(7-12)8-13(24)6-10)32-21(28)17-15-9-14-16(17)20(27)30-18(14)19(15)31-22(29)23(2,25)26;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-15(17,18)13(19)23-12-11-4-9-3-10(5-11)7-16(12,6-9)14(20)22-8-21-2;3*1-12(15,16)11(17)19-8-13-3-9-2-10(4-13)6-14(18,5-9)7-13;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-4-10(5-3-1)12-8-6-11-7-9-12;1-4(5,6)3(7)8-2/h10-19H,3-9H2,1-2H3;1-13H;3*1-15H;9-12H,3-8H2,1-2H3;3*9-10,18H,2-8H2,1H3;1,3-4,7-8H,2,5-6,9-10H2;1-5H,6-9H2;1-2H3/q;4*+1;;;;;2*+1
• InChIKey: HAPCBTYCZZWQDU-UHFFFAOYSA-N
• XLogP: 38.17
• TPSA: 325.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 32
• Heavy Atoms: 221
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3159.95
LogP ≤ 5	38.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methoxymethyl 2-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;methyl 2,2-difluoropropanoate;4-phenyl-1,4-oxathian-4-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;tris(triphenylsulfanium)?

The IUPAC name of (2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methoxymethyl 2-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;methyl 2,2-difluoropropanoate;4-phenyl-1,4-oxathian-4-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;tris(triphenylsulfanium) (CID 158421977) is (2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methoxymethyl 2-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;methyl 2,2-difluoropropanoate;4-phenyl-1,4-oxathian-4-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;tris(triphenylsulfanium).

What is the SMILES notation for (2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methoxymethyl 2-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;methyl 2,2-difluoropropanoate;4-phenyl-1,4-oxathian-4-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;tris(triphenylsulfanium)?

The canonical SMILES for (2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methoxymethyl 2-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;methyl 2,2-difluoropropanoate;4-phenyl-1,4-oxathian-4-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;tris(triphenylsulfanium) is CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)C(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CCC1(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(C)(F)F)C2CC3CC(C2)CC1C3.COC(=O)C(C)(F)F.COCOC(=O)C12CC3CC(CC(C3)C1OC(=O)C(C)(F)F)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+]2CCCCC2)cc1.c1ccc([S+]2CCOCC2)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.

What is the InChIKey of (2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methoxymethyl 2-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;methyl 2,2-difluoropropanoate;4-phenyl-1,4-oxathian-4-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;tris(triphenylsulfanium)?

The InChIKey is HAPCBTYCZZWQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2O6.C18H13OS.3C18H15S.C16H22F2O5.3C14H20F2O3.C11H15S.C10H13OS.C4H6F2O2/c1-3-24(12-5-10-4-11(7-12)8-13(24)6-10)32-21(28)17-15-9-14-16(17)20(27)30-18(14)19(15)31-22(29)23(2,25)26;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-15(17,18)13(19)23-12-11-4-9-3-10(5-11)7-16(12,6-9)14(20)22-8-21-2;3*1-12(15,16)11(17)19-8-13-3-9-2-10(4-13)6-14(18,5-9)7-13;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-4-10(5-3-1)12-8-6-11-7-9-12;1-4(5,6)3(7)8-2/h10-19H,3-9H2,1-2H3;1-13H;3*1-15H;9-12H,3-8H2,1-2H3;3*9-10,18H,2-8H2,1H3;1,3-4,7-8H,2,5-6,9-10H2;1-5H,6-9H2;1-2H3/q;4*+1;;;;;2*+1;.

What are the key properties of (2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methoxymethyl 2-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;methyl 2,2-difluoropropanoate;4-phenyl-1,4-oxathian-4-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;tris(triphenylsulfanium)?

(2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methoxymethyl 2-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;methyl 2,2-difluoropropanoate;4-phenyl-1,4-oxathian-4-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;tris(triphenylsulfanium) has a molecular weight of 3159.95 g/mol, XLogP of 38.17, 32 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2-ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate;tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methoxymethyl 2-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;methyl 2,2-difluoropropanoate;4-phenyl-1,4-oxathian-4-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;tris(triphenylsulfanium) is sourced from PubChem (CID 158421977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).