1-adamantylmethoxymethyl 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)-4-methyladamantane-1-carboxylate;cyclohexylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;tetrakis(tris(4-methylphenyl)sulfanium)

C185H226F8O20S4+4 — CID 157194800

IUPAC1-adamantylmethoxymethyl 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)-4-methyladamantane-1-carboxylate;cyclohexylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;tetrakis(tris(4-methylphenyl)sulfanium)
SMILESCC(F)(F)C(=O)OC1(C)C2CC3CC1CC(C(=O)OCOCC14CC5CC(CC(C5)C1)C4)(C3)C2.CC(F)(F)C(=O)OC12CC3CC(C1)CC(C(=O)OCOCC14CC5CC(CC(C5)C1)C4)(C3)C2.CC(F)(F)C(=O)OC1C2CC3CC1CC(C(=O)OCOCC14CC5CC(CC(C5)C1)C4)(C3)C2.CC(F)(F)C(=O)OC1C2CC3CC1CC(C(=O)OCOCC1CCCCC1)(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.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H38F2O5.2C26H36F2O5.C22H32F2O5.4C21H21S/c1-24(34-22(30)25(2,28)29)20-6-19-7-21(24)13-27(11-19,12-20)23(31)33-15-32-14-26-8-16-3-17(9-26)5-18(4-16)10-26;1-23(27,28)21(29)33-26-11-19-5-20(12-26)10-25(9-19,13-26)22(30)32-15-31-14-24-6-16-2-17(7-24)4-18(3-16)8-24;1-24(27,28)22(29)33-21-19-5-18-6-20(21)12-26(10-18,11-19)23(30)32-14-31-13-25-7-15-2-16(8-25)4-17(3-15)9-25;1-21(23,24)19(25)29-18-16-7-15-8-17(18)11-22(9-15,10-16)20(26)28-13-27-12-14-5-3-2-4-6-14;4*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/h16-21H,3-15H2,1-2H3;16-20H,2-15H2,1H3;15-21H,2-14H2,1H3;14-18H,2-13H2,1H3;4*4-15H,1-3H3/q;;;;4*+1
InChIKeyAQCSEIFUHHURTO-UHFFFAOYSA-N
MW3050.07 g/mol
LogP43.18
Rot. Bonds40

About 1-adamantylmethoxymethyl 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)-4-methyladamantane-1-carboxylate;cyclohexylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;tetrakis(tris(4-methylphenyl)sulfanium)

1-adamantylmethoxymethyl 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)-4-methyladamantane-1-carboxylate;cyclohexylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;tetrakis(tris(4-methylphenyl)sulfanium) (PubChem CID 157194800) has the molecular formula C185H226F8O20S4+4 and a molecular weight of 3050.07 g/mol. Its IUPAC name is 1-adamantylmethoxymethyl 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)-4-methyladamantane-1-carboxylate;cyclohexylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;tetrakis(tris(4-methylphenyl)sulfanium).

Molecular Properties

Compound Name1-adamantylmethoxymethyl 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)-4-methyladamantane-1-carboxylate;cyclohexylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;tetrakis(tris(4-methylphenyl)sulfanium)
PubChem CID157194800
Molecular FormulaC185H226F8O20S4+4
Molecular Weight3050.07 g/mol
Exact Mass3047.54
IUPAC Name1-adamantylmethoxymethyl 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)-4-methyladamantane-1-carboxylate;cyclohexylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;tetrakis(tris(4-methylphenyl)sulfanium)
SMILESCC(F)(F)C(=O)OC1(C)C2CC3CC1CC(C(=O)OCOCC14CC5CC(CC(C5)C1)C4)(C3)C2.CC(F)(F)C(=O)OC12CC3CC(C1)CC(C(=O)OCOCC14CC5CC(CC(C5)C1)C4)(C3)C2.CC(F)(F)C(=O)OC1C2CC3CC1CC(C(=O)OCOCC14CC5CC(CC(C5)C1)C4)(C3)C2.CC(F)(F)C(=O)OC1C2CC3CC1CC(C(=O)OCOCC1CCCCC1)(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.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C27H38F2O5.2C26H36F2O5.C22H32F2O5.4C21H21S/c1-24(34-22(30)25(2,28)29)20-6-19-7-21(24)13-27(11-19,12-20)23(31)33-15-32-14-26-8-16-3-17(9-26)5-18(4-16)10-26;1-23(27,28)21(29)33-26-11-19-5-20(12-26)10-25(9-19,13-26)22(30)32-15-31-14-24-6-16-2-17(7-24)4-18(3-16)8-24;1-24(27,28)22(29)33-21-19-5-18-6-20(21)12-26(10-18,11-19)23(30)32-14-31-13-25-7-15-2-16(8-25)4-17(3-15)9-25;1-21(23,24)19(25)29-18-16-7-15-8-17(18)11-22(9-15,10-16)20(26)28-13-27-12-14-5-3-2-4-6-14;4*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/h16-21H,3-15H2,1-2H3;16-20H,2-15H2,1H3;15-21H,2-14H2,1H3;14-18H,2-13H2,1H3;4*4-15H,1-3H3/q;;;;4*+1
InChIKeyAQCSEIFUHHURTO-UHFFFAOYSA-N
XLogP43.18
TPSA247.32 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds40
Heavy Atoms217
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003050.07
LogP ≤ 543.18
H-Bond Donors ≤ 50
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'}

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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
4-(4-Tert-butylphenyl)-1,4-oxathian-4-ium;bis([3-ethoxy-1,1,1-trifluoro-3-oxo-2-(3,3,4,4-tetrafluoropentoxy)propan-2-yl] adamantane-1-carboxylate);(2-ethyl-2-adamantyl) 3,3-difluoro-2-oxobutanoate;(2-methyl-2-adamantyl) 3,3-difluoro-2-oxobutanoate;(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate;tetrakis(triphenylsulfanium)
CID 157132442
Cyclohexylmethyl 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;bis(triphenylsulfanium);tris(4-tert-butylphenyl)sulfanium
CID 157147163
[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
Bis([5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate);bis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);bis(2,2-difluoropropyl 5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-carboxylate);bis(triphenylsulfanium)
CID 157208108
[5-(Adamantane-1-carbonyloxymethyl)-1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl adamantane-1-carboxylate;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;[1'-(2,2-difluoropropanoyloxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate;triphenylsulfanium
CID 157223167
[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
2-Adamantyloxymethyl 4-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;tris(4-methylphenyl)sulfanium
CID 157258048
2,2-Difluoropropyl 3-hydroxyadamantane-1-carboxylate;2,2-difluoropropyl 3-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]adamantane-1-carboxylate;[3-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;tetrakis(triphenylsulfanium)
CID 157260818
[5-(Adamantane-1-carbonyloxymethyl)-1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl adamantane-1-carboxylate;4-(4-tert-butylphenyl)-1,4-oxathian-4-ium;[1'-(2,2-difluoropropanoyloxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate;[1'-(2,2-difluoropropanoyloxy)-5-[(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carboxylate;triphenylsulfanium
CID 157266674
Bis(4-tert-butylphenyl)-phenylsulfanium;bis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium
CID 157283747
Adamantan-2-one;bis(4-tert-butylphenyl)-phenylsulfanium;methyl 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;triphenylsulfanium;tris(4-tert-butylphenyl)sulfanium
CID 157356007

Frequently Asked Questions

What is the IUPAC name of 1-adamantylmethoxymethyl 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)-4-methyladamantane-1-carboxylate;cyclohexylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;tetrakis(tris(4-methylphenyl)sulfanium)?
The IUPAC name of 1-adamantylmethoxymethyl 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)-4-methyladamantane-1-carboxylate;cyclohexylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;tetrakis(tris(4-methylphenyl)sulfanium) (CID 157194800) is 1-adamantylmethoxymethyl 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)-4-methyladamantane-1-carboxylate;cyclohexylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;tetrakis(tris(4-methylphenyl)sulfanium).
What is the SMILES notation for 1-adamantylmethoxymethyl 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)-4-methyladamantane-1-carboxylate;cyclohexylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;tetrakis(tris(4-methylphenyl)sulfanium)?
The canonical SMILES for 1-adamantylmethoxymethyl 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)-4-methyladamantane-1-carboxylate;cyclohexylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;tetrakis(tris(4-methylphenyl)sulfanium) is CC(F)(F)C(=O)OC1(C)C2CC3CC1CC(C(=O)OCOCC14CC5CC(CC(C5)C1)C4)(C3)C2.CC(F)(F)C(=O)OC12CC3CC(C1)CC(C(=O)OCOCC14CC5CC(CC(C5)C1)C4)(C3)C2.CC(F)(F)C(=O)OC1C2CC3CC1CC(C(=O)OCOCC14CC5CC(CC(C5)C1)C4)(C3)C2.CC(F)(F)C(=O)OC1C2CC3CC1CC(C(=O)OCOCC1CCCCC1)(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.Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.
What is the InChIKey of 1-adamantylmethoxymethyl 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)-4-methyladamantane-1-carboxylate;cyclohexylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;tetrakis(tris(4-methylphenyl)sulfanium)?
The InChIKey is AQCSEIFUHHURTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38F2O5.2C26H36F2O5.C22H32F2O5.4C21H21S/c1-24(34-22(30)25(2,28)29)20-6-19-7-21(24)13-27(11-19,12-20)23(31)33-15-32-14-26-8-16-3-17(9-26)5-18(4-16)10-26;1-23(27,28)21(29)33-26-11-19-5-20(12-26)10-25(9-19,13-26)22(30)32-15-31-14-24-6-16-2-17(7-24)4-18(3-16)8-24;1-24(27,28)22(29)33-21-19-5-18-6-20(21)12-26(10-18,11-19)23(30)32-14-31-13-25-7-15-2-16(8-25)4-17(3-15)9-25;1-21(23,24)19(25)29-18-16-7-15-8-17(18)11-22(9-15,10-16)20(26)28-13-27-12-14-5-3-2-4-6-14;4*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/h16-21H,3-15H2,1-2H3;16-20H,2-15H2,1H3;15-21H,2-14H2,1H3;14-18H,2-13H2,1H3;4*4-15H,1-3H3/q;;;;4*+1.
What are the key properties of 1-adamantylmethoxymethyl 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)-4-methyladamantane-1-carboxylate;cyclohexylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;tetrakis(tris(4-methylphenyl)sulfanium)?
1-adamantylmethoxymethyl 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)-4-methyladamantane-1-carboxylate;cyclohexylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;tetrakis(tris(4-methylphenyl)sulfanium) has a molecular weight of 3050.07 g/mol, XLogP of 43.18, 40 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylmethoxymethyl 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)-4-methyladamantane-1-carboxylate;cyclohexylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;tetrakis(tris(4-methylphenyl)sulfanium) is sourced from PubChem (CID 157194800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).