2-[5,5-difluoro-4-(fluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl]oxyethyl 2,2-difluoropropanoate;[2-[5,5-difluoro-4-(fluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl]oxy-2-oxoethyl] 2,2-difluoropropanoate;methane;[4-(2,2,2-trifluoroethyl)-5,5-bis(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate;tris(tris(4-methylphenyl)sulfanium);tetrahydrate

C124H152F21O19S3+3 — CID 157265350

IUPAC2-[5,5-difluoro-4-(fluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl]oxyethyl 2,2-difluoropropanoate;[2-[5,5-difluoro-4-(fluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl]oxy-2-oxoethyl] 2,2-difluoropropanoate;methane;[4-(2,2,2-trifluoroethyl)-5,5-bis(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate;tris(tris(4-methylphenyl)sulfanium);tetrahydrate
SMILESC.C.C.CC(F)(F)C(=O)OC12CC3CC(C1)C1(OCC(C(F)(F)F)(C(F)(F)F)C(CC(F)(F)F)O1)C(C3)C2.CC(F)(F)C(=O)OCC(=O)OC12CC3CC(C1)C1(OCC(F)(F)C(CF)O1)C(C3)C2.CC(F)(F)C(=O)OCCOC12CC3CC(C1)C1(OCC(F)(F)C(CF)O1)C(C3)C2.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.O.O.O.O
InChIInChI=1S/3C21H21S.C20H21F11O4.C19H23F5O6.C19H25F5O5.3CH4.4H2O/c3*1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21;1-14(21,22)13(32)35-15-4-9-2-10(5-15)18(11(3-9)6-15)33-8-16(19(26,27)28,20(29,30)31)12(34-18)7-17(23,24)25;1-16(21,22)15(26)27-8-14(25)30-17-4-10-2-11(5-17)19(12(3-10)6-17)28-9-18(23,24)13(7-20)29-19;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;;;;;;;/h3*4-15H,1-3H3;9-12H,2-8H2,1H3;10-13H,2-9H2,1H3;11-14H,2-10H2,1H3;3*1H4;4*1H2/q3*+1;;;;;;;;;;
InChIKeySBRKGVQVXKFOAF-UHFFFAOYSA-N
MW2441.72 g/mol
LogP28.19
Rot. Bonds23

About 2-[5,5-difluoro-4-(fluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl]oxyethyl 2,2-difluoropropanoate;[2-[5,5-difluoro-4-(fluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl]oxy-2-oxoethyl] 2,2-difluoropropanoate;methane;[4-(2,2,2-trifluoroethyl)-5,5-bis(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate;tris(tris(4-methylphenyl)sulfanium);tetrahydrate

2-[5,5-difluoro-4-(fluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl]oxyethyl 2,2-difluoropropanoate;[2-[5,5-difluoro-4-(fluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl]oxy-2-oxoethyl] 2,2-difluoropropanoate;methane;[4-(2,2,2-trifluoroethyl)-5,5-bis(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate;tris(tris(4-methylphenyl)sulfanium);tetrahydrate (PubChem CID 157265350) has the molecular formula C124H152F21O19S3+3 and a molecular weight of 2441.72 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;[2-[5,5-difluoro-4-(fluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl]oxy-2-oxoethyl] 2,2-difluoropropanoate;methane;[4-(2,2,2-trifluoroethyl)-5,5-bis(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate;tris(tris(4-methylphenyl)sulfanium);tetrahydrate.

Molecular Properties

Compound Name2-[5,5-difluoro-4-(fluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl]oxyethyl 2,2-difluoropropanoate;[2-[5,5-difluoro-4-(fluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl]oxy-2-oxoethyl] 2,2-difluoropropanoate;methane;[4-(2,2,2-trifluoroethyl)-5,5-bis(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate;tris(tris(4-methylphenyl)sulfanium);tetrahydrate
PubChem CID157265350
Molecular FormulaC124H152F21O19S3+3
Molecular Weight2441.72 g/mol
Exact Mass2439.97
IUPAC Name2-[5,5-difluoro-4-(fluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl]oxyethyl 2,2-difluoropropanoate;[2-[5,5-difluoro-4-(fluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl]oxy-2-oxoethyl] 2,2-difluoropropanoate;methane;[4-(2,2,2-trifluoroethyl)-5,5-bis(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate;tris(tris(4-methylphenyl)sulfanium);tetrahydrate
SMILESC.C.C.CC(F)(F)C(=O)OC12CC3CC(C1)C1(OCC(C(F)(F)F)(C(F)(F)F)C(CC(F)(F)F)O1)C(C3)C2.CC(F)(F)C(=O)OCC(=O)OC12CC3CC(C1)C1(OCC(F)(F)C(CF)O1)C(C3)C2.CC(F)(F)C(=O)OCCOC12CC3CC(C1)C1(OCC(F)(F)C(CF)O1)C(C3)C2.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.O.O.O.O
InChIInChI=1S/3C21H21S.C20H21F11O4.C19H23F5O6.C19H25F5O5.3CH4.4H2O/c3*1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21;1-14(21,22)13(32)35-15-4-9-2-10(5-15)18(11(3-9)6-15)33-8-16(19(26,27)28,20(29,30)31)12(34-18)7-17(23,24)25;1-16(21,22)15(26)27-8-14(25)30-17-4-10-2-11(5-17)19(12(3-10)6-17)28-9-18(23,24)13(7-20)29-19;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;;;;;;;/h3*4-15H,1-3H3;9-12H,2-8H2,1H3;10-13H,2-9H2,1H3;11-14H,2-10H2,1H3;3*1H4;4*1H2/q3*+1;;;;;;;;;;
InChIKeySBRKGVQVXKFOAF-UHFFFAOYSA-N
XLogP28.19
TPSA295.81 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds23
Heavy Atoms167
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002441.72
LogP ≤ 528.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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'}

Analyze 2-[5,5-difluoro-4-(fluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl]oxyethyl 2,2-difluoropropanoate;[2-[5,5-difluoro-4-(fluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl]oxy-2-oxoethyl] 2,2-difluoropropanoate;methane;[4-(2,2,2-trifluoroethyl)-5,5-bis(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate;tris(tris(4-methylphenyl)sulfanium);tetrahydrate with MolForge

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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;[2-[5,5-difluoro-4-(fluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl]oxy-2-oxoethyl] 2,2-difluoropropanoate;methane;[4-(2,2,2-trifluoroethyl)-5,5-bis(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate;tris(tris(4-methylphenyl)sulfanium);tetrahydrate?
The IUPAC name of 2-[5,5-difluoro-4-(fluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl]oxyethyl 2,2-difluoropropanoate;[2-[5,5-difluoro-4-(fluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl]oxy-2-oxoethyl] 2,2-difluoropropanoate;methane;[4-(2,2,2-trifluoroethyl)-5,5-bis(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate;tris(tris(4-methylphenyl)sulfanium);tetrahydrate (CID 157265350) is 2-[5,5-difluoro-4-(fluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl]oxyethyl 2,2-difluoropropanoate;[2-[5,5-difluoro-4-(fluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl]oxy-2-oxoethyl] 2,2-difluoropropanoate;methane;[4-(2,2,2-trifluoroethyl)-5,5-bis(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate;tris(tris(4-methylphenyl)sulfanium);tetrahydrate.
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;[2-[5,5-difluoro-4-(fluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl]oxy-2-oxoethyl] 2,2-difluoropropanoate;methane;[4-(2,2,2-trifluoroethyl)-5,5-bis(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate;tris(tris(4-methylphenyl)sulfanium);tetrahydrate?
The canonical SMILES for 2-[5,5-difluoro-4-(fluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl]oxyethyl 2,2-difluoropropanoate;[2-[5,5-difluoro-4-(fluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl]oxy-2-oxoethyl] 2,2-difluoropropanoate;methane;[4-(2,2,2-trifluoroethyl)-5,5-bis(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate;tris(tris(4-methylphenyl)sulfanium);tetrahydrate is C.C.C.CC(F)(F)C(=O)OC12CC3CC(C1)C1(OCC(C(F)(F)F)(C(F)(F)F)C(CC(F)(F)F)O1)C(C3)C2.CC(F)(F)C(=O)OCC(=O)OC12CC3CC(C1)C1(OCC(F)(F)C(CF)O1)C(C3)C2.CC(F)(F)C(=O)OCCOC12CC3CC(C1)C1(OCC(F)(F)C(CF)O1)C(C3)C2.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.O.O.O.O.
What is the InChIKey of 2-[5,5-difluoro-4-(fluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl]oxyethyl 2,2-difluoropropanoate;[2-[5,5-difluoro-4-(fluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl]oxy-2-oxoethyl] 2,2-difluoropropanoate;methane;[4-(2,2,2-trifluoroethyl)-5,5-bis(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate;tris(tris(4-methylphenyl)sulfanium);tetrahydrate?
The InChIKey is SBRKGVQVXKFOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/3C21H21S.C20H21F11O4.C19H23F5O6.C19H25F5O5.3CH4.4H2O/c3*1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21;1-14(21,22)13(32)35-15-4-9-2-10(5-15)18(11(3-9)6-15)33-8-16(19(26,27)28,20(29,30)31)12(34-18)7-17(23,24)25;1-16(21,22)15(26)27-8-14(25)30-17-4-10-2-11(5-17)19(12(3-10)6-17)28-9-18(23,24)13(7-20)29-19;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;;;;;;;/h3*4-15H,1-3H3;9-12H,2-8H2,1H3;10-13H,2-9H2,1H3;11-14H,2-10H2,1H3;3*1H4;4*1H2/q3*+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;[2-[5,5-difluoro-4-(fluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl]oxy-2-oxoethyl] 2,2-difluoropropanoate;methane;[4-(2,2,2-trifluoroethyl)-5,5-bis(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate;tris(tris(4-methylphenyl)sulfanium);tetrahydrate?
2-[5,5-difluoro-4-(fluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl]oxyethyl 2,2-difluoropropanoate;[2-[5,5-difluoro-4-(fluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl]oxy-2-oxoethyl] 2,2-difluoropropanoate;methane;[4-(2,2,2-trifluoroethyl)-5,5-bis(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate;tris(tris(4-methylphenyl)sulfanium);tetrahydrate has a molecular weight of 2441.72 g/mol, XLogP of 28.19, 23 rotatable bonds, 0 hydrogen bond donors, and 15 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;[2-[5,5-difluoro-4-(fluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl]oxy-2-oxoethyl] 2,2-difluoropropanoate;methane;[4-(2,2,2-trifluoroethyl)-5,5-bis(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate;tris(tris(4-methylphenyl)sulfanium);tetrahydrate is sourced from PubChem (CID 157265350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).