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

C112H119F18O22S3+3 — CID 159555221

IUPAC2-[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
SMILESC.CC(F)(F)C(=O)OC1C2CCC(C2)C1(O)OCC(F)(F)C1(F)COC2(OC1)C1CCC(C1)C2OC(=O)C(C)(F)F.CC(F)(F)C(=O)OC1CCCCC12OCC(F)(F)C(F)(F)CO2.CC(F)(F)C(=O)OCCOC12CC3CC(C1)C1(OCC(F)(F)C(CF)O1)C(C3)C2.O.O.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C25H31F7O8.C19H25F5O5.3C18H13OS.C13H16F6O4.CH4.2H2O/c1-20(26,27)18(33)39-16-12-3-5-14(7-12)24(16,35)36-11-23(31,32)22(30)9-37-25(38-10-22)15-6-4-13(8-15)17(25)40-19(34)21(2,28)29;1-16(21,22)15(25)26-2-3-27-17-6-11-4-12(7-17)19(13(5-11)8-17)28-10-18(23,24)14(9-20)29-19;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;1-10(14,15)9(20)23-8-4-2-3-5-11(8)21-6-12(16,17)13(18,19)7-22-11;;;/h12-17,35H,3-11H2,1-2H3;11-14H,2-10H2,1H3;3*1-13H;8H,2-7H2,1H3;1H4;2*1H2/q;;3*+1;;;;
InChIKeyPXUMPACYJGJQSR-UHFFFAOYSA-N
MW2255.33 g/mol
LogP24.06
Rot. Bonds19

About 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

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 (PubChem CID 159555221) has the molecular formula C112H119F18O22S3+3 and a molecular weight of 2255.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID159555221
Molecular FormulaC112H119F18O22S3+3
Molecular Weight2255.33 g/mol
Exact Mass2253.71
IUPAC Name2-[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
SMILESC.CC(F)(F)C(=O)OC1C2CCC(C2)C1(O)OCC(F)(F)C1(F)COC2(OC1)C1CCC(C1)C2OC(=O)C(C)(F)F.CC(F)(F)C(=O)OC1CCCCC12OCC(F)(F)C(F)(F)CO2.CC(F)(F)C(=O)OCCOC12CC3CC(C1)C1(OCC(F)(F)C(CF)O1)C(C3)C2.O.O.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C25H31F7O8.C19H25F5O5.3C18H13OS.C13H16F6O4.CH4.2H2O/c1-20(26,27)18(33)39-16-12-3-5-14(7-12)24(16,35)36-11-23(31,32)22(30)9-37-25(38-10-22)15-6-4-13(8-15)17(25)40-19(34)21(2,28)29;1-16(21,22)15(25)26-2-3-27-17-6-11-4-12(7-17)19(13(5-11)8-17)28-10-18(23,24)14(9-20)29-19;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;1-10(14,15)9(20)23-8-4-2-3-5-11(8)21-6-12(16,17)13(18,19)7-22-11;;;/h12-17,35H,3-11H2,1-2H3;11-14H,2-10H2,1H3;3*1-13H;8H,2-7H2,1H3;1H4;2*1H2/q;;3*+1;;;;
InChIKeyPXUMPACYJGJQSR-UHFFFAOYSA-N
XLogP24.06
TPSA289.96 Ų
H-Bond Donors1
H-Bond Acceptors20
Rotatable Bonds19
Heavy Atoms155
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002255.33
LogP ≤ 524.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-Difluoropropyl (3-hydroxy-1-adamantyl)methyl carbonate;[3-[(5,5-dioxo-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate;[3-[(3-ethyloxetan-3-yl)methoxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate;[3-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate;2-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]ethyl 2,2-difluoropropanoate;[3-(oxiran-2-ylmethoxycarbonyloxy)-1-adamantyl]methyl 2,2-difluoropropanoate;hexakis(10-phenylphenoxathiin-10-ium)
CID 157068979
[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
Tetrakis((5,5-difluorospiro[1,3-dioxane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate);tetrakis(10-phenylphenoxathiin-10-ium)
CID 157919369
(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
Tris((5,5-difluorospiro[1,3-dioxane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate);tris(10-phenylphenoxathiin-10-ium)
CID 159793283
[3,3-Bis(hydroxymethyl)-1,5-dioxaspiro[5.5]undecan-11-yl] 2,2-difluoropropanoate;[5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate;[5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2,2-difluoropropanoate;[3-(hydroxymethyl)-1,4-dioxaspiro[4.5]decan-6-yl] 2,2-difluoropropanoate;[4-(hydroxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate;[4-(hydroxymethyl)spiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2,2-difluoropropanoate;hexakis(10-phenylphenoxathiin-10-ium)
CID 159968584

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CC(F)(F)C(=O)OC1C2CCC(C2)C1(O)OCC(F)(F)C1(F)COC2(OC1)C1CCC(C1)C2OC(=O)C(C)(F)F.CC(F)(F)C(=O)OC1CCCCC12OCC(F)(F)C(F)(F)CO2.CC(F)(F)C(=O)OCCOC12CC3CC(C1)C1(OCC(F)(F)C(CF)O1)C(C3)C2.O.O.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.
What is the InChIKey of 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?
The InChIKey is PXUMPACYJGJQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F7O8.C19H25F5O5.3C18H13OS.C13H16F6O4.CH4.2H2O/c1-20(26,27)18(33)39-16-12-3-5-14(7-12)24(16,35)36-11-23(31,32)22(30)9-37-25(38-10-22)15-6-4-13(8-15)17(25)40-19(34)21(2,28)29;1-16(21,22)15(25)26-2-3-27-17-6-11-4-12(7-17)19(13(5-11)8-17)28-10-18(23,24)14(9-20)29-19;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;1-10(14,15)9(20)23-8-4-2-3-5-11(8)21-6-12(16,17)13(18,19)7-22-11;;;/h12-17,35H,3-11H2,1-2H3;11-14H,2-10H2,1H3;3*1-13H;8H,2-7H2,1H3;1H4;2*1H2/q;;3*+1;;;;.
What are the key properties of 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?
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 has a molecular weight of 2255.33 g/mol, XLogP of 24.06, 19 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159555221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).