1-adamantylmethyl 2,2-difluoropropanoate;(4-tert-butylphenyl)-diphenylsulfanium;1-ethyladamantane;1-O-(3-hydroxy-1-adamantyl) 9-O-(2-oxooxolan-3-yl) 5-O-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 17-O-(2-propan-2-yl-2-adamantyl) 13-O-(1-propan-2-ylcyclopentyl) 1,1,5,9,13,17-hexamethylnonadecane-1,5,9,13,17-pentacarboxylate;triphenylsulfanium

C143H196F2O19S2+2 — CID 161124456

IUPAC1-adamantylmethyl 2,2-difluoropropanoate;(4-tert-butylphenyl)-diphenylsulfanium;1-ethyladamantane;1-O-(3-hydroxy-1-adamantyl) 9-O-(2-oxooxolan-3-yl) 5-O-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 17-O-(2-propan-2-yl-2-adamantyl) 13-O-(1-propan-2-ylcyclopentyl) 1,1,5,9,13,17-hexamethylnonadecane-1,5,9,13,17-pentacarboxylate;triphenylsulfanium
SMILESCC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.CCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2)C(=O)OCC(=O)OC1C2CC3CC(C2)C(=O)OC1C3)C(=O)OC1CCOC1=O)C(=O)OC1(C(C)C)CCCC1)C(=O)OC1(C(C)C)C2CC3CC(C2)CC1C3.CCC12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C77H118O17.C22H23S.C18H15S.C14H20F2O2.C12H20/c1-12-70(8,67(84)94-77(48(4)5)56-35-49-31-50(37-56)38-57(77)36-49)21-16-26-73(11,68(85)93-76(47(2)3)28-13-14-29-76)27-18-25-72(10,66(83)90-58-19-30-87-63(58)80)24-17-23-71(9,65(82)88-45-60(78)91-61-54-33-51-34-55(40-54)62(79)89-59(61)39-51)22-15-20-69(6,7)64(81)92-75-43-52-32-53(44-75)42-74(86,41-52)46-75;1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13(15,16)12(17)18-8-14-5-9-2-10(6-14)4-11(3-9)7-14;1-2-12-6-9-3-10(7-12)5-11(4-9)8-12/h47-59,61,86H,12-46H2,1-11H3;4-17H,1-3H3;1-15H;9-11H,2-8H2,1H3;9-11H,2-8H2,1H3/q;2*+1;;
InChIKeyULJJYEJLDCNFGK-UHFFFAOYSA-N
MW2321.25 g/mol
LogP32.21
Rot. Bonds41

About 1-adamantylmethyl 2,2-difluoropropanoate;(4-tert-butylphenyl)-diphenylsulfanium;1-ethyladamantane;1-O-(3-hydroxy-1-adamantyl) 9-O-(2-oxooxolan-3-yl) 5-O-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 17-O-(2-propan-2-yl-2-adamantyl) 13-O-(1-propan-2-ylcyclopentyl) 1,1,5,9,13,17-hexamethylnonadecane-1,5,9,13,17-pentacarboxylate;triphenylsulfanium

1-adamantylmethyl 2,2-difluoropropanoate;(4-tert-butylphenyl)-diphenylsulfanium;1-ethyladamantane;1-O-(3-hydroxy-1-adamantyl) 9-O-(2-oxooxolan-3-yl) 5-O-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 17-O-(2-propan-2-yl-2-adamantyl) 13-O-(1-propan-2-ylcyclopentyl) 1,1,5,9,13,17-hexamethylnonadecane-1,5,9,13,17-pentacarboxylate;triphenylsulfanium (PubChem CID 161124456) has the molecular formula C143H196F2O19S2+2 and a molecular weight of 2321.25 g/mol. Its IUPAC name is 1-adamantylmethyl 2,2-difluoropropanoate;(4-tert-butylphenyl)-diphenylsulfanium;1-ethyladamantane;1-O-(3-hydroxy-1-adamantyl) 9-O-(2-oxooxolan-3-yl) 5-O-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 17-O-(2-propan-2-yl-2-adamantyl) 13-O-(1-propan-2-ylcyclopentyl) 1,1,5,9,13,17-hexamethylnonadecane-1,5,9,13,17-pentacarboxylate;triphenylsulfanium.

Molecular Properties

Compound Name1-adamantylmethyl 2,2-difluoropropanoate;(4-tert-butylphenyl)-diphenylsulfanium;1-ethyladamantane;1-O-(3-hydroxy-1-adamantyl) 9-O-(2-oxooxolan-3-yl) 5-O-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 17-O-(2-propan-2-yl-2-adamantyl) 13-O-(1-propan-2-ylcyclopentyl) 1,1,5,9,13,17-hexamethylnonadecane-1,5,9,13,17-pentacarboxylate;triphenylsulfanium
PubChem CID161124456
Molecular FormulaC143H196F2O19S2+2
Molecular Weight2321.25 g/mol
Exact Mass2319.38
IUPAC Name1-adamantylmethyl 2,2-difluoropropanoate;(4-tert-butylphenyl)-diphenylsulfanium;1-ethyladamantane;1-O-(3-hydroxy-1-adamantyl) 9-O-(2-oxooxolan-3-yl) 5-O-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 17-O-(2-propan-2-yl-2-adamantyl) 13-O-(1-propan-2-ylcyclopentyl) 1,1,5,9,13,17-hexamethylnonadecane-1,5,9,13,17-pentacarboxylate;triphenylsulfanium
SMILESCC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.CCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2)C(=O)OCC(=O)OC1C2CC3CC(C2)C(=O)OC1C3)C(=O)OC1CCOC1=O)C(=O)OC1(C(C)C)CCCC1)C(=O)OC1(C(C)C)C2CC3CC(C2)CC1C3.CCC12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C77H118O17.C22H23S.C18H15S.C14H20F2O2.C12H20/c1-12-70(8,67(84)94-77(48(4)5)56-35-49-31-50(37-56)38-57(77)36-49)21-16-26-73(11,68(85)93-76(47(2)3)28-13-14-29-76)27-18-25-72(10,66(83)90-58-19-30-87-63(58)80)24-17-23-71(9,65(82)88-45-60(78)91-61-54-33-51-34-55(40-54)62(79)89-59(61)39-51)22-15-20-69(6,7)64(81)92-75-43-52-32-53(44-75)42-74(86,41-52)46-75;1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13(15,16)12(17)18-8-14-5-9-2-10(6-14)4-11(3-9)7-14;1-2-12-6-9-3-10(7-12)5-11(4-9)8-12/h47-59,61,86H,12-46H2,1-11H3;4-17H,1-3H3;1-15H;9-11H,2-8H2,1H3;9-11H,2-8H2,1H3/q;2*+1;;
InChIKeyULJJYEJLDCNFGK-UHFFFAOYSA-N
XLogP32.21
TPSA256.93 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds41
Heavy Atoms166
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002321.25
LogP ≤ 532.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 1-adamantylmethyl 2,2-difluoropropanoate;(4-tert-butylphenyl)-diphenylsulfanium;1-ethyladamantane;1-O-(3-hydroxy-1-adamantyl) 9-O-(2-oxooxolan-3-yl) 5-O-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 17-O-(2-propan-2-yl-2-adamantyl) 13-O-(1-propan-2-ylcyclopentyl) 1,1,5,9,13,17-hexamethylnonadecane-1,5,9,13,17-pentacarboxylate;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
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
1,1-Difluoro-2-[4-[(3-hydroxy-1-adamantyl)oxycarbonyl]-2,2,4,6-tetramethyl-9-[(2-methyl-2-adamantyl)oxy]-8-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]-9-oxo-6-(2-oxooxolan-3-yl)oxycarbonylnonanoyl]oxyethanesulfonic acid;triphenylsulfanium
CID 157130581
2-(1-Adamantylmethoxy)-1,1-difluoro-2-oxoethanesulfonate;(4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethanesulfonate;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;tris((4-methylphenyl)-diphenylsulfanium)
CID 157134033
CID 157136466
CID 157136466
[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-[2-(1-Adamantyl)propan-2-yloxy]-1,1-difluoro-2-oxoethanesulfonate;(4-tert-butylphenyl)-diphenylsulfanium;1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethanesulfonate;1,1-difluoro-2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethanesulfonate;(4-methylphenyl)-diphenylsulfanium;bis(triphenylsulfanium)
CID 157170259
[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
[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-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
Bis(4-tert-butylphenyl)-phenylsulfanium;(4-tert-butylphenyl)-diphenylsulfanium;tris((4-oxo-1-adamantyl) 2,2-difluoropropanoate);(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(2-oxooxolan-3-yl) 2,2-difluoropropanoate;bis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium
CID 157312072

Frequently Asked Questions

What is the IUPAC name of 1-adamantylmethyl 2,2-difluoropropanoate;(4-tert-butylphenyl)-diphenylsulfanium;1-ethyladamantane;1-O-(3-hydroxy-1-adamantyl) 9-O-(2-oxooxolan-3-yl) 5-O-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 17-O-(2-propan-2-yl-2-adamantyl) 13-O-(1-propan-2-ylcyclopentyl) 1,1,5,9,13,17-hexamethylnonadecane-1,5,9,13,17-pentacarboxylate;triphenylsulfanium?
The IUPAC name of 1-adamantylmethyl 2,2-difluoropropanoate;(4-tert-butylphenyl)-diphenylsulfanium;1-ethyladamantane;1-O-(3-hydroxy-1-adamantyl) 9-O-(2-oxooxolan-3-yl) 5-O-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 17-O-(2-propan-2-yl-2-adamantyl) 13-O-(1-propan-2-ylcyclopentyl) 1,1,5,9,13,17-hexamethylnonadecane-1,5,9,13,17-pentacarboxylate;triphenylsulfanium (CID 161124456) is 1-adamantylmethyl 2,2-difluoropropanoate;(4-tert-butylphenyl)-diphenylsulfanium;1-ethyladamantane;1-O-(3-hydroxy-1-adamantyl) 9-O-(2-oxooxolan-3-yl) 5-O-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 17-O-(2-propan-2-yl-2-adamantyl) 13-O-(1-propan-2-ylcyclopentyl) 1,1,5,9,13,17-hexamethylnonadecane-1,5,9,13,17-pentacarboxylate;triphenylsulfanium.
What is the SMILES notation for 1-adamantylmethyl 2,2-difluoropropanoate;(4-tert-butylphenyl)-diphenylsulfanium;1-ethyladamantane;1-O-(3-hydroxy-1-adamantyl) 9-O-(2-oxooxolan-3-yl) 5-O-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 17-O-(2-propan-2-yl-2-adamantyl) 13-O-(1-propan-2-ylcyclopentyl) 1,1,5,9,13,17-hexamethylnonadecane-1,5,9,13,17-pentacarboxylate;triphenylsulfanium?
The canonical SMILES for 1-adamantylmethyl 2,2-difluoropropanoate;(4-tert-butylphenyl)-diphenylsulfanium;1-ethyladamantane;1-O-(3-hydroxy-1-adamantyl) 9-O-(2-oxooxolan-3-yl) 5-O-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 17-O-(2-propan-2-yl-2-adamantyl) 13-O-(1-propan-2-ylcyclopentyl) 1,1,5,9,13,17-hexamethylnonadecane-1,5,9,13,17-pentacarboxylate;triphenylsulfanium is CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(F)(F)C(=O)OCC12CC3CC(CC(C3)C1)C2.CCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(CCCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2)C(=O)OCC(=O)OC1C2CC3CC(C2)C(=O)OC1C3)C(=O)OC1CCOC1=O)C(=O)OC1(C(C)C)CCCC1)C(=O)OC1(C(C)C)C2CC3CC(C2)CC1C3.CCC12CC3CC(CC(C3)C1)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-adamantylmethyl 2,2-difluoropropanoate;(4-tert-butylphenyl)-diphenylsulfanium;1-ethyladamantane;1-O-(3-hydroxy-1-adamantyl) 9-O-(2-oxooxolan-3-yl) 5-O-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 17-O-(2-propan-2-yl-2-adamantyl) 13-O-(1-propan-2-ylcyclopentyl) 1,1,5,9,13,17-hexamethylnonadecane-1,5,9,13,17-pentacarboxylate;triphenylsulfanium?
The InChIKey is ULJJYEJLDCNFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H118O17.C22H23S.C18H15S.C14H20F2O2.C12H20/c1-12-70(8,67(84)94-77(48(4)5)56-35-49-31-50(37-56)38-57(77)36-49)21-16-26-73(11,68(85)93-76(47(2)3)28-13-14-29-76)27-18-25-72(10,66(83)90-58-19-30-87-63(58)80)24-17-23-71(9,65(82)88-45-60(78)91-61-54-33-51-34-55(40-54)62(79)89-59(61)39-51)22-15-20-69(6,7)64(81)92-75-43-52-32-53(44-75)42-74(86,41-52)46-75;1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-13(15,16)12(17)18-8-14-5-9-2-10(6-14)4-11(3-9)7-14;1-2-12-6-9-3-10(7-12)5-11(4-9)8-12/h47-59,61,86H,12-46H2,1-11H3;4-17H,1-3H3;1-15H;9-11H,2-8H2,1H3;9-11H,2-8H2,1H3/q;2*+1;;.
What are the key properties of 1-adamantylmethyl 2,2-difluoropropanoate;(4-tert-butylphenyl)-diphenylsulfanium;1-ethyladamantane;1-O-(3-hydroxy-1-adamantyl) 9-O-(2-oxooxolan-3-yl) 5-O-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 17-O-(2-propan-2-yl-2-adamantyl) 13-O-(1-propan-2-ylcyclopentyl) 1,1,5,9,13,17-hexamethylnonadecane-1,5,9,13,17-pentacarboxylate;triphenylsulfanium?
1-adamantylmethyl 2,2-difluoropropanoate;(4-tert-butylphenyl)-diphenylsulfanium;1-ethyladamantane;1-O-(3-hydroxy-1-adamantyl) 9-O-(2-oxooxolan-3-yl) 5-O-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 17-O-(2-propan-2-yl-2-adamantyl) 13-O-(1-propan-2-ylcyclopentyl) 1,1,5,9,13,17-hexamethylnonadecane-1,5,9,13,17-pentacarboxylate;triphenylsulfanium has a molecular weight of 2321.25 g/mol, XLogP of 32.21, 41 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylmethyl 2,2-difluoropropanoate;(4-tert-butylphenyl)-diphenylsulfanium;1-ethyladamantane;1-O-(3-hydroxy-1-adamantyl) 9-O-(2-oxooxolan-3-yl) 5-O-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 17-O-(2-propan-2-yl-2-adamantyl) 13-O-(1-propan-2-ylcyclopentyl) 1,1,5,9,13,17-hexamethylnonadecane-1,5,9,13,17-pentacarboxylate;triphenylsulfanium is sourced from PubChem (CID 161124456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).