1-(1-adamantyl)-4,4-difluoropentan-3-one;1-cyclohexyl-3,3-difluorobutan-2-one;1-[4-(2,4-diethoxyphenoxy)phenyl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,2-difluoropropyl adamantane-1-carboxylate;3,3-dimethyl-1-(4-naphthalen-2-yloxyphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-[4-(2,4,6-triethoxyphenoxy)phenyl]butan-1-one;1-[4-(4-ethoxyphenoxy)phenyl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one

C154H211F8NO24S5+4 — CID 158477325

About 1-(1-adamantyl)-4,4-difluoropentan-3-one;1-cyclohexyl-3,3-difluorobutan-2-one;1-[4-(2,4-diethoxyphenoxy)phenyl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,2-difluoropropyl adamantane-1-carboxylate;3,3-dimethyl-1-(4-naphthalen-2-yloxyphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-[4-(2,4,6-triethoxyphenoxy)phenyl]butan-1-one;1-[4-(4-ethoxyphenoxy)phenyl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one

1-(1-adamantyl)-4,4-difluoropentan-3-one;1-cyclohexyl-3,3-difluorobutan-2-one;1-[4-(2,4-diethoxyphenoxy)phenyl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,2-difluoropropyl adamantane-1-carboxylate;3,3-dimethyl-1-(4-naphthalen-2-yloxyphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-[4-(2,4,6-triethoxyphenoxy)phenyl]butan-1-one;1-[4-(4-ethoxyphenoxy)phenyl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one (PubChem CID 158477325) has the molecular formula C154H211F8NO24S5+4 and a molecular weight of 2772.68 g/mol. Its IUPAC name is 1-(1-adamantyl)-4,4-difluoropentan-3-one;1-cyclohexyl-3,3-difluorobutan-2-one;1-[4-(2,4-diethoxyphenoxy)phenyl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,2-difluoropropyl adamantane-1-carboxylate;3,3-dimethyl-1-(4-naphthalen-2-yloxyphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-[4-(2,4,6-triethoxyphenoxy)phenyl]butan-1-one;1-[4-(4-ethoxyphenoxy)phenyl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one.

Molecular Properties

• Compound Name: 1-(1-adamantyl)-4,4-difluoropentan-3-one;1-cyclohexyl-3,3-difluorobutan-2-one;1-[4-(2,4-diethoxyphenoxy)phenyl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,2-difluoropropyl adamantane-1-carboxylate;3,3-dimethyl-1-(4-naphthalen-2-yloxyphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-[4-(2,4,6-triethoxyphenoxy)phenyl]butan-1-one;1-[4-(4-ethoxyphenoxy)phenyl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one
• PubChem CID: 158477325
• Molecular Formula: C154H211F8NO24S5+4
• Molecular Weight: 2772.68 g/mol
• Exact Mass: 2770.38
• IUPAC Name: 1-(1-adamantyl)-4,4-difluoropentan-3-one;1-cyclohexyl-3,3-difluorobutan-2-one;1-[4-(2,4-diethoxyphenoxy)phenyl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,2-difluoropropyl adamantane-1-carboxylate;3,3-dimethyl-1-(4-naphthalen-2-yloxyphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-[4-(2,4,6-triethoxyphenoxy)phenyl]butan-1-one;1-[4-(4-ethoxyphenoxy)phenyl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one
• SMILES: CC(C)(C)C(C(=O)c1ccc(Oc2ccc3ccccc3c2)cc1)[S+]1CCOCC1.CC(F)(F)C(=O)CC1CCCCC1.CC(F)(F)C(=O)CCC12CC3CC(CC(C3)C1)C2.CC(F)(F)COC(=O)C12CC3CC(CC(C3)C1)C2.CC(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.CCOc1cc(OCC)c(Oc2ccc(C(=O)C([S+]3CCOCC3)C(C)(C)C)cc2)c(OCC)c1.CCOc1ccc(Oc2ccc(C(=O)C([S+]3CCOCC3)C(C)(C)C)cc2)c(OCC)c1.CCOc1ccc(Oc2ccc(C(=O)C([S+]3CCOCC3)C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C28H39O6S.C26H35O5S.C26H29O3S.C24H31O4S.C15H22F2O.C14H20F2O2.C11H19F2NO2S.C10H16F2O/c1-7-31-22-18-23(32-8-2)26(24(19-22)33-9-3)34-21-12-10-20(11-13-21)25(29)27(28(4,5)6)35-16-14-30-15-17-35;1-6-29-21-12-13-22(23(18-21)30-7-2)31-20-10-8-19(9-11-20)24(27)25(26(3,4)5)32-16-14-28-15-17-32;1-26(2,3)25(30-16-14-28-15-17-30)24(27)20-9-11-22(12-10-20)29-23-13-8-19-6-4-5-7-21(19)18-23;1-5-27-19-10-12-21(13-11-19)28-20-8-6-18(7-9-20)22(25)23(24(2,3)4)29-16-14-26-15-17-29;1-14(16,17)13(18)2-3-15-7-10-4-11(8-15)6-12(5-10)9-15;1-13(15,16)8-18-12(17)14-5-9-2-10(6-14)4-11(3-9)7-14;1-11(12,13)17(15,16)14-7-6-9-4-2-3-5-10(9)8-14;1-10(11,12)9(13)7-8-5-3-2-4-6-8/h10-13,18-19,27H,7-9,14-17H2,1-6H3;8-13,18,25H,6-7,14-17H2,1-5H3;4-13,18,25H,14-17H2,1-3H3;6-13,23H,5,14-17H2,1-4H3;10-12H,2-9H2,1H3;9-11H,2-8H2,1H3;9-10H,2-8H2,1H3;8H,2-7H2,1H3/q4*+1
• InChIKey: HHCCJXXVQLFBOH-UHFFFAOYSA-N
• XLogP: 35.68
• TPSA: 295.32 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 44
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2772.68
LogP ≤ 5	35.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-4,4-difluoropentan-3-one;1-cyclohexyl-3,3-difluorobutan-2-one;1-[4-(2,4-diethoxyphenoxy)phenyl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,2-difluoropropyl adamantane-1-carboxylate;3,3-dimethyl-1-(4-naphthalen-2-yloxyphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-[4-(2,4,6-triethoxyphenoxy)phenyl]butan-1-one;1-[4-(4-ethoxyphenoxy)phenyl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one?

The IUPAC name of 1-(1-adamantyl)-4,4-difluoropentan-3-one;1-cyclohexyl-3,3-difluorobutan-2-one;1-[4-(2,4-diethoxyphenoxy)phenyl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,2-difluoropropyl adamantane-1-carboxylate;3,3-dimethyl-1-(4-naphthalen-2-yloxyphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-[4-(2,4,6-triethoxyphenoxy)phenyl]butan-1-one;1-[4-(4-ethoxyphenoxy)phenyl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one (CID 158477325) is 1-(1-adamantyl)-4,4-difluoropentan-3-one;1-cyclohexyl-3,3-difluorobutan-2-one;1-[4-(2,4-diethoxyphenoxy)phenyl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,2-difluoropropyl adamantane-1-carboxylate;3,3-dimethyl-1-(4-naphthalen-2-yloxyphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-[4-(2,4,6-triethoxyphenoxy)phenyl]butan-1-one;1-[4-(4-ethoxyphenoxy)phenyl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one.

What is the SMILES notation for 1-(1-adamantyl)-4,4-difluoropentan-3-one;1-cyclohexyl-3,3-difluorobutan-2-one;1-[4-(2,4-diethoxyphenoxy)phenyl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,2-difluoropropyl adamantane-1-carboxylate;3,3-dimethyl-1-(4-naphthalen-2-yloxyphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-[4-(2,4,6-triethoxyphenoxy)phenyl]butan-1-one;1-[4-(4-ethoxyphenoxy)phenyl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one?

The canonical SMILES for 1-(1-adamantyl)-4,4-difluoropentan-3-one;1-cyclohexyl-3,3-difluorobutan-2-one;1-[4-(2,4-diethoxyphenoxy)phenyl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,2-difluoropropyl adamantane-1-carboxylate;3,3-dimethyl-1-(4-naphthalen-2-yloxyphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-[4-(2,4,6-triethoxyphenoxy)phenyl]butan-1-one;1-[4-(4-ethoxyphenoxy)phenyl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one is CC(C)(C)C(C(=O)c1ccc(Oc2ccc3ccccc3c2)cc1)[S+]1CCOCC1.CC(F)(F)C(=O)CC1CCCCC1.CC(F)(F)C(=O)CCC12CC3CC(CC(C3)C1)C2.CC(F)(F)COC(=O)C12CC3CC(CC(C3)C1)C2.CC(F)(F)S(=O)(=O)N1CCC2CCCCC2C1.CCOc1cc(OCC)c(Oc2ccc(C(=O)C([S+]3CCOCC3)C(C)(C)C)cc2)c(OCC)c1.CCOc1ccc(Oc2ccc(C(=O)C([S+]3CCOCC3)C(C)(C)C)cc2)c(OCC)c1.CCOc1ccc(Oc2ccc(C(=O)C([S+]3CCOCC3)C(C)(C)C)cc2)cc1.

What is the InChIKey of 1-(1-adamantyl)-4,4-difluoropentan-3-one;1-cyclohexyl-3,3-difluorobutan-2-one;1-[4-(2,4-diethoxyphenoxy)phenyl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,2-difluoropropyl adamantane-1-carboxylate;3,3-dimethyl-1-(4-naphthalen-2-yloxyphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-[4-(2,4,6-triethoxyphenoxy)phenyl]butan-1-one;1-[4-(4-ethoxyphenoxy)phenyl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one?

The InChIKey is HHCCJXXVQLFBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39O6S.C26H35O5S.C26H29O3S.C24H31O4S.C15H22F2O.C14H20F2O2.C11H19F2NO2S.C10H16F2O/c1-7-31-22-18-23(32-8-2)26(24(19-22)33-9-3)34-21-12-10-20(11-13-21)25(29)27(28(4,5)6)35-16-14-30-15-17-35;1-6-29-21-12-13-22(23(18-21)30-7-2)31-20-10-8-19(9-11-20)24(27)25(26(3,4)5)32-16-14-28-15-17-32;1-26(2,3)25(30-16-14-28-15-17-30)24(27)20-9-11-22(12-10-20)29-23-13-8-19-6-4-5-7-21(19)18-23;1-5-27-19-10-12-21(13-11-19)28-20-8-6-18(7-9-20)22(25)23(24(2,3)4)29-16-14-26-15-17-29;1-14(16,17)13(18)2-3-15-7-10-4-11(8-15)6-12(5-10)9-15;1-13(15,16)8-18-12(17)14-5-9-2-10(6-14)4-11(3-9)7-14;1-11(12,13)17(15,16)14-7-6-9-4-2-3-5-10(9)8-14;1-10(11,12)9(13)7-8-5-3-2-4-6-8/h10-13,18-19,27H,7-9,14-17H2,1-6H3;8-13,18,25H,6-7,14-17H2,1-5H3;4-13,18,25H,14-17H2,1-3H3;6-13,23H,5,14-17H2,1-4H3;10-12H,2-9H2,1H3;9-11H,2-8H2,1H3;9-10H,2-8H2,1H3;8H,2-7H2,1H3/q4*+1;;;;.

What are the key properties of 1-(1-adamantyl)-4,4-difluoropentan-3-one;1-cyclohexyl-3,3-difluorobutan-2-one;1-[4-(2,4-diethoxyphenoxy)phenyl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,2-difluoropropyl adamantane-1-carboxylate;3,3-dimethyl-1-(4-naphthalen-2-yloxyphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-[4-(2,4,6-triethoxyphenoxy)phenyl]butan-1-one;1-[4-(4-ethoxyphenoxy)phenyl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one?

1-(1-adamantyl)-4,4-difluoropentan-3-one;1-cyclohexyl-3,3-difluorobutan-2-one;1-[4-(2,4-diethoxyphenoxy)phenyl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,2-difluoropropyl adamantane-1-carboxylate;3,3-dimethyl-1-(4-naphthalen-2-yloxyphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-[4-(2,4,6-triethoxyphenoxy)phenyl]butan-1-one;1-[4-(4-ethoxyphenoxy)phenyl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one has a molecular weight of 2772.68 g/mol, XLogP of 35.68, 44 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-adamantyl)-4,4-difluoropentan-3-one;1-cyclohexyl-3,3-difluorobutan-2-one;1-[4-(2,4-diethoxyphenoxy)phenyl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(1,1-difluoroethylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;2,2-difluoropropyl adamantane-1-carboxylate;3,3-dimethyl-1-(4-naphthalen-2-yloxyphenyl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-[4-(2,4,6-triethoxyphenoxy)phenyl]butan-1-one;1-[4-(4-ethoxyphenoxy)phenyl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one is sourced from PubChem (CID 158477325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).