2,3-bis[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]propyl 2,2-difluoropropanoate;2,3-bis[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]propyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-(2,2-difluoropropoxycarbonyl)-2-[(4-hydroxyadamantane-1-carbonyl)oxymethyl]butyl] 4-hydroxyadamantane-1-carboxylate;tris(triphenylsulfanium)

C164H203F6O26S3+3 — CID 157349890

IUPAC2,3-bis[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]propyl 2,2-difluoropropanoate;2,3-bis[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]propyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-(2,2-difluoropropoxycarbonyl)-2-[(4-hydroxyadamantane-1-carbonyl)oxymethyl]butyl] 4-hydroxyadamantane-1-carboxylate;tris(triphenylsulfanium)
SMILESCCC(COC(=O)C12CC3CC(C1)C(O)C(C3)C2)(COC(=O)C12CC3CC(C1)C(O)C(C3)C2)C(=O)OCC(C)(F)F.CCC1(OC(=O)COCC(COC(=O)C(C)(F)F)OCC(=O)OC2(CC)C3CC4CC(C3)CC2C4)C2CC3CC(C2)CC1C3.CCC1(OC(=O)COCC(COC(=O)C23CC4CC(C2)C(OC(=O)C(C)(F)F)C(C4)C3)OCC(=O)OC2(CC)C3CC4CC(C3)CC2C4)C2CC3CC(C2)CC1C3.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C45H64F2O10.C34H50F2O8.C31H44F2O8.3C18H15S/c1-4-44(32-10-25-6-26(12-32)13-33(44)11-25)56-37(48)23-52-21-36(53-24-38(49)57-45(5-2)34-14-27-7-28(16-34)17-35(45)15-27)22-54-41(51)43-18-29-8-30(19-43)39(31(9-29)20-43)55-40(50)42(3,46)47;1-4-33(24-8-20-6-21(10-24)11-25(33)9-20)43-29(37)18-40-16-28(17-42-31(39)32(3,35)36)41-19-30(38)44-34(5-2)26-12-22-7-23(14-26)15-27(34)13-22;1-3-29(25(36)39-14-28(2,32)33,15-40-26(37)30-8-17-4-19(10-30)23(34)20(5-17)11-30)16-41-27(38)31-9-18-6-21(12-31)24(35)22(7-18)13-31;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h25-36,39H,4-24H2,1-3H3;20-28H,4-19H2,1-3H3;17-24,34-35H,3-16H2,1-2H3;3*1-15H/q;;;3*+1
InChIKeyBHKFMILMOPMQFL-UHFFFAOYSA-N
MW2800.59 g/mol
LogP31.89
Rot. Bonds49

About 2,3-bis[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]propyl 2,2-difluoropropanoate;2,3-bis[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]propyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-(2,2-difluoropropoxycarbonyl)-2-[(4-hydroxyadamantane-1-carbonyl)oxymethyl]butyl] 4-hydroxyadamantane-1-carboxylate;tris(triphenylsulfanium)

2,3-bis[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]propyl 2,2-difluoropropanoate;2,3-bis[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]propyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-(2,2-difluoropropoxycarbonyl)-2-[(4-hydroxyadamantane-1-carbonyl)oxymethyl]butyl] 4-hydroxyadamantane-1-carboxylate;tris(triphenylsulfanium) (PubChem CID 157349890) has the molecular formula C164H203F6O26S3+3 and a molecular weight of 2800.59 g/mol. Its IUPAC name is 2,3-bis[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]propyl 2,2-difluoropropanoate;2,3-bis[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]propyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-(2,2-difluoropropoxycarbonyl)-2-[(4-hydroxyadamantane-1-carbonyl)oxymethyl]butyl] 4-hydroxyadamantane-1-carboxylate;tris(triphenylsulfanium).

Molecular Properties

Compound Name2,3-bis[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]propyl 2,2-difluoropropanoate;2,3-bis[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]propyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-(2,2-difluoropropoxycarbonyl)-2-[(4-hydroxyadamantane-1-carbonyl)oxymethyl]butyl] 4-hydroxyadamantane-1-carboxylate;tris(triphenylsulfanium)
PubChem CID157349890
Molecular FormulaC164H203F6O26S3+3
Molecular Weight2800.59 g/mol
Exact Mass2798.36
IUPAC Name2,3-bis[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]propyl 2,2-difluoropropanoate;2,3-bis[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]propyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-(2,2-difluoropropoxycarbonyl)-2-[(4-hydroxyadamantane-1-carbonyl)oxymethyl]butyl] 4-hydroxyadamantane-1-carboxylate;tris(triphenylsulfanium)
SMILESCCC(COC(=O)C12CC3CC(C1)C(O)C(C3)C2)(COC(=O)C12CC3CC(C1)C(O)C(C3)C2)C(=O)OCC(C)(F)F.CCC1(OC(=O)COCC(COC(=O)C(C)(F)F)OCC(=O)OC2(CC)C3CC4CC(C3)CC2C4)C2CC3CC(C2)CC1C3.CCC1(OC(=O)COCC(COC(=O)C23CC4CC(C2)C(OC(=O)C(C)(F)F)C(C4)C3)OCC(=O)OC2(CC)C3CC4CC(C3)CC2C4)C2CC3CC(C2)CC1C3.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C45H64F2O10.C34H50F2O8.C31H44F2O8.3C18H15S/c1-4-44(32-10-25-6-26(12-32)13-33(44)11-25)56-37(48)23-52-21-36(53-24-38(49)57-45(5-2)34-14-27-7-28(16-34)17-35(45)15-27)22-54-41(51)43-18-29-8-30(19-43)39(31(9-29)20-43)55-40(50)42(3,46)47;1-4-33(24-8-20-6-21(10-24)11-25(33)9-20)43-29(37)18-40-16-28(17-42-31(39)32(3,35)36)41-19-30(38)44-34(5-2)26-12-22-7-23(14-26)15-27(34)13-22;1-3-29(25(36)39-14-28(2,32)33,15-40-26(37)30-8-17-4-19(10-30)23(34)20(5-17)11-30)16-41-27(38)31-9-18-6-21(12-31)24(35)22(7-18)13-31;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h25-36,39H,4-24H2,1-3H3;20-28H,4-19H2,1-3H3;17-24,34-35H,3-16H2,1-2H3;3*1-15H/q;;;3*+1
InChIKeyBHKFMILMOPMQFL-UHFFFAOYSA-N
XLogP31.89
TPSA340.38 Ų
H-Bond Donors2
H-Bond Acceptors26
Rotatable Bonds49
Heavy Atoms199
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002800.59
LogP ≤ 531.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze 2,3-bis[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]propyl 2,2-difluoropropanoate;2,3-bis[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]propyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-(2,2-difluoropropoxycarbonyl)-2-[(4-hydroxyadamantane-1-carbonyl)oxymethyl]butyl] 4-hydroxyadamantane-1-carboxylate;tris(triphenylsulfanium) with MolForge

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Related Compounds

[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(tris(4-methylphenyl)sulfanium)
CID 157054171
2,2-Bis(hydroxymethyl)propane-1,3-diol;2,2-difluoropropyl 5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate;2,2-difluoropropyl 4-oxoadamantane-1-carboxylate;bis(triphenylsulfanium)
CID 157068726
CID 157081749
CID 157081749
[2-[[3,5-Dihydroxy-7-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[[3-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-5-hydroxy-1-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[[3-hydroxy-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[[3-hydroxy-5-[2-oxo-2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]-1-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate;tetrakis(tris(4-methylphenyl)sulfanium)
CID 157083489
[3,5-Dihydroxy-7-[2-oxo-2-[2-[(2-propan-2-yl-2-adamantyl)oxy]ethoxy]ethoxy]-1-adamantyl] 2,2-difluoropropanoate;[3-[2-[2-[(2-ethyl-2-adamantyl)oxy]ethoxy]-2-oxoethoxy]-5,7-dihydroxy-1-adamantyl] 2,2-difluoropropanoate;[3-[2-[2-(1-ethylcyclohexyl)oxyethoxy]-2-oxoethoxy]-5-hydroxy-1-adamantyl] 2,2-difluoropropanoate;[3-hydroxy-5-[2-[2-(1-methylcyclohexyl)oxyethoxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate;tetrakis(tris(4-methylphenyl)sulfanium)
CID 157143604
[2-[[5-(1-Ethoxyethoxymethyl)-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate;[5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-adamantyl] 2,2-difluoropropanoate;[2-[[5-[(2-methylpropan-2-yl)oxycarbonyloxymethyl]-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate;bis(triphenylsulfanium)
CID 157191210
[5,5,6,6-Tetrafluoro-2-(3-hydroxyadamantane-1-carbonyl)oxyheptyl] 3-hydroxyadamantane-1-carboxylate;[5,5,6,6-tetrafluoro-2-(4-hydroxyadamantane-1-carbonyl)oxyheptyl] 4-hydroxyadamantane-1-carboxylate;(5,5,6,6-tetrafluoro-2-hydroxyheptyl) 3-hydroxyadamantane-1-carboxylate;bis(tris(4-methylphenyl)sulfanium)
CID 157199311
3-(Adamantane-1-carbonyloxy)-2,2-difluoro-4-methylpentanoate;2,2-difluoro-2-(2-hydroxy-2-adamantyl)acetate;phenylsulfanium
CID 157247560
[2-(3-Hydroxyadamantane-1-carbonyl)oxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 3-hydroxyadamantane-1-carboxylate;[2-(4-hydroxyadamantane-1-carbonyl)oxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 4-hydroxyadamantane-1-carboxylate;[2-hydroxy-3-(1,1,2,2-tetrafluoropropoxy)propyl] 3-hydroxyadamantane-1-carboxylate;bis(tris(4-methylphenyl)sulfanium)
CID 157250825
1,1,3,3,3-Pentafluoro-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[5-(2-methylprop-2-enoyloxy)adamantane-2-carbonyl]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[4-(2-methylprop-2-enoyloxy)cyclohexanecarbonyl]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[3-(2-methylprop-2-enoyloxy)propanoyloxy]propane-1-sulfonate;tris(triphenylsulfanium)
CID 157291913
1-adamantylmethyl 2,2-difluoropropanoate;(4-tert-butylphenyl)-diphenylsulfanium;1-ethyladamantane;1-O-(3-hydroxy-1-adamantyl) 17-O-(2-oxooxolan-3-yl) 5-O,7-O,9-O,11-O,13-O-pentakis[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 25-O-(2-propan-2-yl-2-adamantyl) 21-O-(1-propan-2-ylcyclopentyl) 1,1,5,7,9,11,13,17,21,25-decamethylheptacosane-1,5,7,9,11,13,17,21,25-nonacarboxylate;triphenylsulfanium
CID 157293198
1,1,3,3,3-Pentafluoro-2-[4-methyl-4-[2-(2-methylprop-2-enoyloxy)acetyl]oxyadamantane-1-carbonyl]oxypropane-1-sulfonate;1,1,3,3,3-pentafluoro-2-[[1,1,1-trifluoro-2-methyl-4-(2-methylprop-2-enoyloxy)pentan-2-yl]oxymethoxy]propane-1-sulfonate;bis(triphenylsulfanium)
CID 157431786

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]propyl 2,2-difluoropropanoate;2,3-bis[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]propyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-(2,2-difluoropropoxycarbonyl)-2-[(4-hydroxyadamantane-1-carbonyl)oxymethyl]butyl] 4-hydroxyadamantane-1-carboxylate;tris(triphenylsulfanium)?
The IUPAC name of 2,3-bis[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]propyl 2,2-difluoropropanoate;2,3-bis[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]propyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-(2,2-difluoropropoxycarbonyl)-2-[(4-hydroxyadamantane-1-carbonyl)oxymethyl]butyl] 4-hydroxyadamantane-1-carboxylate;tris(triphenylsulfanium) (CID 157349890) is 2,3-bis[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]propyl 2,2-difluoropropanoate;2,3-bis[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]propyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-(2,2-difluoropropoxycarbonyl)-2-[(4-hydroxyadamantane-1-carbonyl)oxymethyl]butyl] 4-hydroxyadamantane-1-carboxylate;tris(triphenylsulfanium).
What is the SMILES notation for 2,3-bis[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]propyl 2,2-difluoropropanoate;2,3-bis[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]propyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-(2,2-difluoropropoxycarbonyl)-2-[(4-hydroxyadamantane-1-carbonyl)oxymethyl]butyl] 4-hydroxyadamantane-1-carboxylate;tris(triphenylsulfanium)?
The canonical SMILES for 2,3-bis[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]propyl 2,2-difluoropropanoate;2,3-bis[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]propyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-(2,2-difluoropropoxycarbonyl)-2-[(4-hydroxyadamantane-1-carbonyl)oxymethyl]butyl] 4-hydroxyadamantane-1-carboxylate;tris(triphenylsulfanium) is CCC(COC(=O)C12CC3CC(C1)C(O)C(C3)C2)(COC(=O)C12CC3CC(C1)C(O)C(C3)C2)C(=O)OCC(C)(F)F.CCC1(OC(=O)COCC(COC(=O)C(C)(F)F)OCC(=O)OC2(CC)C3CC4CC(C3)CC2C4)C2CC3CC(C2)CC1C3.CCC1(OC(=O)COCC(COC(=O)C23CC4CC(C2)C(OC(=O)C(C)(F)F)C(C4)C3)OCC(=O)OC2(CC)C3CC4CC(C3)CC2C4)C2CC3CC(C2)CC1C3.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2,3-bis[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]propyl 2,2-difluoropropanoate;2,3-bis[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]propyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-(2,2-difluoropropoxycarbonyl)-2-[(4-hydroxyadamantane-1-carbonyl)oxymethyl]butyl] 4-hydroxyadamantane-1-carboxylate;tris(triphenylsulfanium)?
The InChIKey is BHKFMILMOPMQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H64F2O10.C34H50F2O8.C31H44F2O8.3C18H15S/c1-4-44(32-10-25-6-26(12-32)13-33(44)11-25)56-37(48)23-52-21-36(53-24-38(49)57-45(5-2)34-14-27-7-28(16-34)17-35(45)15-27)22-54-41(51)43-18-29-8-30(19-43)39(31(9-29)20-43)55-40(50)42(3,46)47;1-4-33(24-8-20-6-21(10-24)11-25(33)9-20)43-29(37)18-40-16-28(17-42-31(39)32(3,35)36)41-19-30(38)44-34(5-2)26-12-22-7-23(14-26)15-27(34)13-22;1-3-29(25(36)39-14-28(2,32)33,15-40-26(37)30-8-17-4-19(10-30)23(34)20(5-17)11-30)16-41-27(38)31-9-18-6-21(12-31)24(35)22(7-18)13-31;3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h25-36,39H,4-24H2,1-3H3;20-28H,4-19H2,1-3H3;17-24,34-35H,3-16H2,1-2H3;3*1-15H/q;;;3*+1.
What are the key properties of 2,3-bis[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]propyl 2,2-difluoropropanoate;2,3-bis[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]propyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-(2,2-difluoropropoxycarbonyl)-2-[(4-hydroxyadamantane-1-carbonyl)oxymethyl]butyl] 4-hydroxyadamantane-1-carboxylate;tris(triphenylsulfanium)?
2,3-bis[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]propyl 2,2-difluoropropanoate;2,3-bis[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]propyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-(2,2-difluoropropoxycarbonyl)-2-[(4-hydroxyadamantane-1-carbonyl)oxymethyl]butyl] 4-hydroxyadamantane-1-carboxylate;tris(triphenylsulfanium) has a molecular weight of 2800.59 g/mol, XLogP of 31.89, 49 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]propyl 2,2-difluoropropanoate;2,3-bis[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]propyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-(2,2-difluoropropoxycarbonyl)-2-[(4-hydroxyadamantane-1-carbonyl)oxymethyl]butyl] 4-hydroxyadamantane-1-carboxylate;tris(triphenylsulfanium) is sourced from PubChem (CID 157349890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).