[5,5-bis(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate;[2-(5,5-difluorospiro[1,3-dioxane-2,4'-adamantane]-1'-yl)oxy-2-oxoethyl] 2,2-difluoropropanoate;[5-fluoro-5-(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate;tris(10-phenylphenoxathiin-10-ium)

C107H101F18O17S3+3 — CID 157245716

IUPAC[5,5-bis(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate;[2-(5,5-difluorospiro[1,3-dioxane-2,4'-adamantane]-1'-yl)oxy-2-oxoethyl] 2,2-difluoropropanoate;[5-fluoro-5-(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate;tris(10-phenylphenoxathiin-10-ium)
SMILESCC(F)(F)C(=O)OC12CC3CC(C1)C1(OCC(C(F)(F)F)(C(F)(F)F)CO1)C(C3)C2.CC(F)(F)C(=O)OC12CC3CC(C1)C1(OCC(F)(C(F)(F)F)CO1)C(C3)C2.CC(F)(F)C(=O)OCC(=O)OC12CC3CC(C1)C1(OCC(F)(F)CO1)C(C3)C2.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C18H20F8O4.C18H22F4O6.3C18H13OS.C17H20F6O4/c1-13(19,20)12(27)30-14-4-9-2-10(5-14)16(11(3-9)6-14)28-7-15(8-29-16,17(21,22)23)18(24,25)26;1-15(19,20)14(24)25-7-13(23)28-16-4-10-2-11(5-16)18(12(3-10)6-16)26-8-17(21,22)9-27-18;3*1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-13(18,19)12(24)27-14-4-9-2-10(5-14)16(11(3-9)6-14)25-7-15(20,8-26-16)17(21,22)23/h9-11H,2-8H2,1H3;10-12H,2-9H2,1H3;3*1-13H;9-11H,2-8H2,1H3/q;;3*+1;
InChIKeyAVSUZUXEUIOWTG-UHFFFAOYSA-N
MW2097.13 g/mol
LogP25.74
Rot. Bonds11

About [5,5-bis(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate;[2-(5,5-difluorospiro[1,3-dioxane-2,4'-adamantane]-1'-yl)oxy-2-oxoethyl] 2,2-difluoropropanoate;[5-fluoro-5-(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate;tris(10-phenylphenoxathiin-10-ium)

[5,5-bis(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate;[2-(5,5-difluorospiro[1,3-dioxane-2,4'-adamantane]-1'-yl)oxy-2-oxoethyl] 2,2-difluoropropanoate;[5-fluoro-5-(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate;tris(10-phenylphenoxathiin-10-ium) (PubChem CID 157245716) has the molecular formula C107H101F18O17S3+3 and a molecular weight of 2097.13 g/mol. Its IUPAC name is [5,5-bis(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate;[2-(5,5-difluorospiro[1,3-dioxane-2,4'-adamantane]-1'-yl)oxy-2-oxoethyl] 2,2-difluoropropanoate;[5-fluoro-5-(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate;tris(10-phenylphenoxathiin-10-ium).

Molecular Properties

Compound Name[5,5-bis(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate;[2-(5,5-difluorospiro[1,3-dioxane-2,4'-adamantane]-1'-yl)oxy-2-oxoethyl] 2,2-difluoropropanoate;[5-fluoro-5-(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate;tris(10-phenylphenoxathiin-10-ium)
PubChem CID157245716
Molecular FormulaC107H101F18O17S3+3
Molecular Weight2097.13 g/mol
Exact Mass2095.59
IUPAC Name[5,5-bis(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate;[2-(5,5-difluorospiro[1,3-dioxane-2,4'-adamantane]-1'-yl)oxy-2-oxoethyl] 2,2-difluoropropanoate;[5-fluoro-5-(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate;tris(10-phenylphenoxathiin-10-ium)
SMILESCC(F)(F)C(=O)OC12CC3CC(C1)C1(OCC(C(F)(F)F)(C(F)(F)F)CO1)C(C3)C2.CC(F)(F)C(=O)OC12CC3CC(C1)C1(OCC(F)(C(F)(F)F)CO1)C(C3)C2.CC(F)(F)C(=O)OCC(=O)OC12CC3CC(C1)C1(OCC(F)(F)CO1)C(C3)C2.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C18H20F8O4.C18H22F4O6.3C18H13OS.C17H20F6O4/c1-13(19,20)12(27)30-14-4-9-2-10(5-14)16(11(3-9)6-14)28-7-15(8-29-16,17(21,22)23)18(24,25)26;1-15(19,20)14(24)25-7-13(23)28-16-4-10-2-11(5-16)18(12(3-10)6-16)26-8-17(21,22)9-27-18;3*1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-13(18,19)12(24)27-14-4-9-2-10(5-14)16(11(3-9)6-14)25-7-15(20,8-26-16)17(21,22)23/h9-11H,2-8H2,1H3;10-12H,2-9H2,1H3;3*1-13H;9-11H,2-8H2,1H3/q;;3*+1;
InChIKeyAVSUZUXEUIOWTG-UHFFFAOYSA-N
XLogP25.74
TPSA188.27 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms145
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002097.13
LogP ≤ 525.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Analyze [5,5-bis(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate;[2-(5,5-difluorospiro[1,3-dioxane-2,4'-adamantane]-1'-yl)oxy-2-oxoethyl] 2,2-difluoropropanoate;[5-fluoro-5-(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate;tris(10-phenylphenoxathiin-10-ium) with MolForge

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Related Compounds

1-O-(2,2-difluoropropyl) 3-O-[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] adamantane-1,3-dicarboxylate;1-O-(2,2-difluoropropyl) 3-O-[2-(1-methylcyclohexyl)oxy-2-oxoethyl] adamantane-1,3-dicarboxylate;methane;[3-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate;[5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-adamantyl] 2,2-difluoropropanoate;phenyliodanuidylbenzene;bis(10-phenylphenoxathiin-10-ium)
CID 157098669
4-(4-Tert-butylphenyl)-1,4-oxathian-4-ium;tetrakis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);methane;methyl 2,2-difluoropropanoate;4-phenyl-1,4-oxathian-4-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium;triphenylsulfanium
CID 157251321
2,2-Difluoropropyl 3-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]adamantane-1-carboxylate;[5-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-2-adamantyl] 2,2-difluoropropanoate;[2-ethyl-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-adamantyl] 2,2-difluoropropanoate;tris(10-phenylphenoxathiin-10-ium)
CID 157341224
2-[3-(2,2-Dimethylbutanoyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate;4-(2,2-dimethylbutanoyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate;5-(2,2-dimethylbutanoyloxy)-1,1,2,2-tetrafluoropentane-1-sulfonate;pentakis(10-phenylphenoxathiin-10-ium);1,1,2,2-tetrafluoro-4-(2-methylbutanoyloxy)butane-1-sulfonate;1,1,2,2-tetrafluoro-5-(2-methylbutanoyloxy)pentane-1-sulfonate
CID 157728753
Tetrakis((5,5-difluorospiro[1,3-dioxane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate);tetrakis(10-phenylphenoxathiin-10-ium)
CID 157919369
2,2-Difluoropropyl 3-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;tris(10-phenylphenoxathiin-10-ium)
CID 159195574
2,2-Difluoropropyl 3-[2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethoxy]adamantane-1-carboxylate;[2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethyl] 4-[2-(2,2-difluoropropanoyloxy)acetyl]oxyadamantane-1-carboxylate;[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 4-[2-(2,2-difluoropropanoyloxy)acetyl]oxyadamantane-1-carboxylate;[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;10-phenylphenoxathiin-10-ium;tris(triphenylsulfanium)
CID 159327930
2-[5,5-Difluoro-4-(fluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl]oxyethyl 2,2-difluoropropanoate;[3-[2-[3'-(2,2-difluoropropanoyloxy)-5-fluorospiro[1,3-dioxane-2,2'-bicyclo[2.2.1]heptane]-5-yl]-2,2-difluoroethoxy]-3-hydroxy-2-bicyclo[2.2.1]heptanyl] 2,2-difluoropropanoate;methane;tris(10-phenylphenoxathiin-10-ium);(9,9,10,10-tetrafluoro-7,12-dioxaspiro[5.6]dodecan-5-yl) 2,2-difluoropropanoate;dihydrate
CID 159555221
Tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);4-phenyl-1,4-oxathian-4-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium
CID 159626320
Tris((5,5-difluorospiro[1,3-dioxane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate);tris(10-phenylphenoxathiin-10-ium)
CID 159793283
[2-[[4-(1-Ethoxyethoxy)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[4-(1-ethoxyethoxy)-1-adamantyl]methyl 2,2-difluoropropanoate;[2-[[4-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[4-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate;tetrakis(10-phenylphenoxathiin-10-ium)
CID 159831445
[2-[(2-Ethyl-2-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;tris(10-phenylphenoxathiin-10-ium)
CID 159947635

Frequently Asked Questions

What is the IUPAC name of [5,5-bis(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate;[2-(5,5-difluorospiro[1,3-dioxane-2,4'-adamantane]-1'-yl)oxy-2-oxoethyl] 2,2-difluoropropanoate;[5-fluoro-5-(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate;tris(10-phenylphenoxathiin-10-ium)?
The IUPAC name of [5,5-bis(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate;[2-(5,5-difluorospiro[1,3-dioxane-2,4'-adamantane]-1'-yl)oxy-2-oxoethyl] 2,2-difluoropropanoate;[5-fluoro-5-(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate;tris(10-phenylphenoxathiin-10-ium) (CID 157245716) is [5,5-bis(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate;[2-(5,5-difluorospiro[1,3-dioxane-2,4'-adamantane]-1'-yl)oxy-2-oxoethyl] 2,2-difluoropropanoate;[5-fluoro-5-(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate;tris(10-phenylphenoxathiin-10-ium).
What is the SMILES notation for [5,5-bis(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate;[2-(5,5-difluorospiro[1,3-dioxane-2,4'-adamantane]-1'-yl)oxy-2-oxoethyl] 2,2-difluoropropanoate;[5-fluoro-5-(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate;tris(10-phenylphenoxathiin-10-ium)?
The canonical SMILES for [5,5-bis(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate;[2-(5,5-difluorospiro[1,3-dioxane-2,4'-adamantane]-1'-yl)oxy-2-oxoethyl] 2,2-difluoropropanoate;[5-fluoro-5-(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate;tris(10-phenylphenoxathiin-10-ium) is CC(F)(F)C(=O)OC12CC3CC(C1)C1(OCC(C(F)(F)F)(C(F)(F)F)CO1)C(C3)C2.CC(F)(F)C(=O)OC12CC3CC(C1)C1(OCC(F)(C(F)(F)F)CO1)C(C3)C2.CC(F)(F)C(=O)OCC(=O)OC12CC3CC(C1)C1(OCC(F)(F)CO1)C(C3)C2.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.
What is the InChIKey of [5,5-bis(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate;[2-(5,5-difluorospiro[1,3-dioxane-2,4'-adamantane]-1'-yl)oxy-2-oxoethyl] 2,2-difluoropropanoate;[5-fluoro-5-(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate;tris(10-phenylphenoxathiin-10-ium)?
The InChIKey is AVSUZUXEUIOWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F8O4.C18H22F4O6.3C18H13OS.C17H20F6O4/c1-13(19,20)12(27)30-14-4-9-2-10(5-14)16(11(3-9)6-14)28-7-15(8-29-16,17(21,22)23)18(24,25)26;1-15(19,20)14(24)25-7-13(23)28-16-4-10-2-11(5-16)18(12(3-10)6-16)26-8-17(21,22)9-27-18;3*1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;1-13(18,19)12(24)27-14-4-9-2-10(5-14)16(11(3-9)6-14)25-7-15(20,8-26-16)17(21,22)23/h9-11H,2-8H2,1H3;10-12H,2-9H2,1H3;3*1-13H;9-11H,2-8H2,1H3/q;;3*+1;.
What are the key properties of [5,5-bis(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate;[2-(5,5-difluorospiro[1,3-dioxane-2,4'-adamantane]-1'-yl)oxy-2-oxoethyl] 2,2-difluoropropanoate;[5-fluoro-5-(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate;tris(10-phenylphenoxathiin-10-ium)?
[5,5-bis(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate;[2-(5,5-difluorospiro[1,3-dioxane-2,4'-adamantane]-1'-yl)oxy-2-oxoethyl] 2,2-difluoropropanoate;[5-fluoro-5-(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate;tris(10-phenylphenoxathiin-10-ium) has a molecular weight of 2097.13 g/mol, XLogP of 25.74, 11 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [5,5-bis(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate;[2-(5,5-difluorospiro[1,3-dioxane-2,4'-adamantane]-1'-yl)oxy-2-oxoethyl] 2,2-difluoropropanoate;[5-fluoro-5-(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate;tris(10-phenylphenoxathiin-10-ium) is sourced from PubChem (CID 157245716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).