[2-[[4-(1-ethoxyethoxy)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[4-(1-ethoxyethoxy)-1-adamantyl]methyl 2,2-difluoropropanoate;[2-[[4-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[4-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate;tetrakis(10-phenylphenoxathiin-10-ium)

C150H168F8O26S4+4 — CID 159831445

IUPAC[2-[[4-(1-ethoxyethoxy)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[4-(1-ethoxyethoxy)-1-adamantyl]methyl 2,2-difluoropropanoate;[2-[[4-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[4-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate;tetrakis(10-phenylphenoxathiin-10-ium)
SMILESCC(C)(C)OC(=O)OC1C2CC3CC1CC(COC(=O)C(C)(F)F)(C3)C2.CC(C)(C)OC(=O)OC1C2CC3CC1CC(COC(=O)COC(=O)C(C)(F)F)(C3)C2.CCOC(C)OC1C2CC3CC1CC(COC(=O)C(C)(F)F)(C3)C2.CCOC(C)OC1C2CC3CC1CC(COC(=O)COC(=O)C(C)(F)F)(C3)C2.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C21H30F2O7.C20H30F2O6.C19H28F2O5.C18H28F2O4.4C18H13OS/c1-19(2,3)30-18(26)29-16-13-5-12-6-14(16)9-21(7-12,8-13)11-28-15(24)10-27-17(25)20(4,22)23;1-4-25-12(2)28-17-14-5-13-6-15(17)9-20(7-13,8-14)11-27-16(23)10-26-18(24)19(3,21)22;1-17(2,3)26-16(23)25-14-12-5-11-6-13(14)9-19(7-11,8-12)10-24-15(22)18(4,20)21;1-4-22-11(2)24-15-13-5-12-6-14(15)9-18(7-12,8-13)10-23-16(21)17(3,19)20;4*1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20/h12-14,16H,5-11H2,1-4H3;12-15,17H,4-11H2,1-3H3;11-14H,5-10H2,1-4H3;11-15H,4-10H2,1-3H3;4*1-13H/q;;;;4*+1
InChIKeyNNMYQUKPIBNGEF-UHFFFAOYSA-N
MW2667.22 g/mol
LogP34.86
Rot. Bonds30

About [2-[[4-(1-ethoxyethoxy)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[4-(1-ethoxyethoxy)-1-adamantyl]methyl 2,2-difluoropropanoate;[2-[[4-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[4-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate;tetrakis(10-phenylphenoxathiin-10-ium)

[2-[[4-(1-ethoxyethoxy)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[4-(1-ethoxyethoxy)-1-adamantyl]methyl 2,2-difluoropropanoate;[2-[[4-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[4-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate;tetrakis(10-phenylphenoxathiin-10-ium) (PubChem CID 159831445) has the molecular formula C150H168F8O26S4+4 and a molecular weight of 2667.22 g/mol. Its IUPAC name is [2-[[4-(1-ethoxyethoxy)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[4-(1-ethoxyethoxy)-1-adamantyl]methyl 2,2-difluoropropanoate;[2-[[4-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[4-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate;tetrakis(10-phenylphenoxathiin-10-ium).

Molecular Properties

Compound Name[2-[[4-(1-ethoxyethoxy)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[4-(1-ethoxyethoxy)-1-adamantyl]methyl 2,2-difluoropropanoate;[2-[[4-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[4-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate;tetrakis(10-phenylphenoxathiin-10-ium)
PubChem CID159831445
Molecular FormulaC150H168F8O26S4+4
Molecular Weight2667.22 g/mol
Exact Mass2665.06
IUPAC Name[2-[[4-(1-ethoxyethoxy)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[4-(1-ethoxyethoxy)-1-adamantyl]methyl 2,2-difluoropropanoate;[2-[[4-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[4-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate;tetrakis(10-phenylphenoxathiin-10-ium)
SMILESCC(C)(C)OC(=O)OC1C2CC3CC1CC(COC(=O)C(C)(F)F)(C3)C2.CC(C)(C)OC(=O)OC1C2CC3CC1CC(COC(=O)COC(=O)C(C)(F)F)(C3)C2.CCOC(C)OC1C2CC3CC1CC(COC(=O)C(C)(F)F)(C3)C2.CCOC(C)OC1C2CC3CC1CC(COC(=O)COC(=O)C(C)(F)F)(C3)C2.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C21H30F2O7.C20H30F2O6.C19H28F2O5.C18H28F2O4.4C18H13OS/c1-19(2,3)30-18(26)29-16-13-5-12-6-14(16)9-21(7-12,8-13)11-28-15(24)10-27-17(25)20(4,22)23;1-4-25-12(2)28-17-14-5-13-6-15(17)9-20(7-13,8-14)11-27-16(23)10-26-18(24)19(3,21)22;1-17(2,3)26-16(23)25-14-12-5-11-6-13(14)9-19(7-11,8-12)10-24-15(22)18(4,20)21;1-4-22-11(2)24-15-13-5-12-6-14(15)9-18(7-12,8-13)10-23-16(21)17(3,19)20;4*1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20/h12-14,16H,5-11H2,1-4H3;12-15,17H,4-11H2,1-3H3;11-14H,5-10H2,1-4H3;11-15H,4-10H2,1-3H3;4*1-13H/q;;;;4*+1
InChIKeyNNMYQUKPIBNGEF-UHFFFAOYSA-N
XLogP34.86
TPSA302.70 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds30
Heavy Atoms188
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002667.22
LogP ≤ 534.86
H-Bond Donors ≤ 50
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [2-[[4-(1-ethoxyethoxy)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[4-(1-ethoxyethoxy)-1-adamantyl]methyl 2,2-difluoropropanoate;[2-[[4-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[4-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate;tetrakis(10-phenylphenoxathiin-10-ium) with MolForge

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Related Compounds

[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
2,2-Difluoropropyl 3-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]adamantane-1-carboxylate;[5-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-2-adamantyl] 2,2-difluoropropanoate;[2-ethyl-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-adamantyl] 2,2-difluoropropanoate;tris(10-phenylphenoxathiin-10-ium)
CID 157341224
Tetrakis((5,5-difluorospiro[1,3-dioxane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate);tetrakis(10-phenylphenoxathiin-10-ium)
CID 157919369
2,2-Difluoropropyl 3-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]adamantane-1-carboxylate;[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(10-phenylphenoxathiin-10-ium)
CID 159195574
2,2-Difluoropropyl 3-[2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethoxy]adamantane-1-carboxylate;[2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethyl] 4-[2-(2,2-difluoropropanoyloxy)acetyl]oxyadamantane-1-carboxylate;[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 4-[2-(2,2-difluoropropanoyloxy)acetyl]oxyadamantane-1-carboxylate;[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;10-phenylphenoxathiin-10-ium;tris(triphenylsulfanium)
CID 159327930
Tris((5,5-difluorospiro[1,3-dioxane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate);tris(10-phenylphenoxathiin-10-ium)
CID 159793283
[2-[(2-Ethyl-2-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;tris(10-phenylphenoxathiin-10-ium)
CID 159947635
[3-[2-[(2-Methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate;[5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-adamantyl] 2,2-difluoropropanoate;[2-methyl-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-adamantyl] 2,2-difluoropropanoate;tris(10-phenylphenoxathiin-10-ium)
CID 160460864
[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(4-phenyl-1,4-oxathian-4-ium);10-phenylphenoxathiin-10-ium
CID 160578009
[2-[[5-(1-Ethoxyethoxymethyl)-2-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate;[5-(hydroxymethyl)-2-adamantyl] 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;4-phenyl-1,4-oxathian-4-ium;bis(10-phenylphenoxathiin-10-ium)
CID 160787782
[3-[3-(2-Ethyl-2-adamantyl)-2-oxopropoxy]-2-hydroxypropyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[3-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-2-hydroxypropyl] 2,2-difluoropropanoate;[2-hydroxy-3-[3-(2-methyl-2-adamantyl)-2-oxopropoxy]propyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-hydroxy-3-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]propyl] 2,2-difluoropropanoate;tetrakis(10-phenylphenoxathiin-10-ium)
CID 160882845
2,2-Difluoropropyl 3-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]adamantane-1-carboxylate;[5-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-2-adamantyl] 2,2-difluoropropanoate;[5-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]-2-adamantyl] 2,2-difluoropropanoate;tris(10-phenylphenoxathiin-10-ium)
CID 160999995

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(1-ethoxyethoxy)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[4-(1-ethoxyethoxy)-1-adamantyl]methyl 2,2-difluoropropanoate;[2-[[4-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[4-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate;tetrakis(10-phenylphenoxathiin-10-ium)?
The IUPAC name of [2-[[4-(1-ethoxyethoxy)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[4-(1-ethoxyethoxy)-1-adamantyl]methyl 2,2-difluoropropanoate;[2-[[4-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[4-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate;tetrakis(10-phenylphenoxathiin-10-ium) (CID 159831445) is [2-[[4-(1-ethoxyethoxy)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[4-(1-ethoxyethoxy)-1-adamantyl]methyl 2,2-difluoropropanoate;[2-[[4-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[4-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate;tetrakis(10-phenylphenoxathiin-10-ium).
What is the SMILES notation for [2-[[4-(1-ethoxyethoxy)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[4-(1-ethoxyethoxy)-1-adamantyl]methyl 2,2-difluoropropanoate;[2-[[4-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[4-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate;tetrakis(10-phenylphenoxathiin-10-ium)?
The canonical SMILES for [2-[[4-(1-ethoxyethoxy)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[4-(1-ethoxyethoxy)-1-adamantyl]methyl 2,2-difluoropropanoate;[2-[[4-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[4-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate;tetrakis(10-phenylphenoxathiin-10-ium) is CC(C)(C)OC(=O)OC1C2CC3CC1CC(COC(=O)C(C)(F)F)(C3)C2.CC(C)(C)OC(=O)OC1C2CC3CC1CC(COC(=O)COC(=O)C(C)(F)F)(C3)C2.CCOC(C)OC1C2CC3CC1CC(COC(=O)C(C)(F)F)(C3)C2.CCOC(C)OC1C2CC3CC1CC(COC(=O)COC(=O)C(C)(F)F)(C3)C2.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.
What is the InChIKey of [2-[[4-(1-ethoxyethoxy)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[4-(1-ethoxyethoxy)-1-adamantyl]methyl 2,2-difluoropropanoate;[2-[[4-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[4-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate;tetrakis(10-phenylphenoxathiin-10-ium)?
The InChIKey is NNMYQUKPIBNGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F2O7.C20H30F2O6.C19H28F2O5.C18H28F2O4.4C18H13OS/c1-19(2,3)30-18(26)29-16-13-5-12-6-14(16)9-21(7-12,8-13)11-28-15(24)10-27-17(25)20(4,22)23;1-4-25-12(2)28-17-14-5-13-6-15(17)9-20(7-13,8-14)11-27-16(23)10-26-18(24)19(3,21)22;1-17(2,3)26-16(23)25-14-12-5-11-6-13(14)9-19(7-11,8-12)10-24-15(22)18(4,20)21;1-4-22-11(2)24-15-13-5-12-6-14(15)9-18(7-12,8-13)10-23-16(21)17(3,19)20;4*1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20/h12-14,16H,5-11H2,1-4H3;12-15,17H,4-11H2,1-3H3;11-14H,5-10H2,1-4H3;11-15H,4-10H2,1-3H3;4*1-13H/q;;;;4*+1.
What are the key properties of [2-[[4-(1-ethoxyethoxy)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[4-(1-ethoxyethoxy)-1-adamantyl]methyl 2,2-difluoropropanoate;[2-[[4-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[4-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate;tetrakis(10-phenylphenoxathiin-10-ium)?
[2-[[4-(1-ethoxyethoxy)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[4-(1-ethoxyethoxy)-1-adamantyl]methyl 2,2-difluoropropanoate;[2-[[4-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[4-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate;tetrakis(10-phenylphenoxathiin-10-ium) has a molecular weight of 2667.22 g/mol, XLogP of 34.86, 30 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(1-ethoxyethoxy)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[4-(1-ethoxyethoxy)-1-adamantyl]methyl 2,2-difluoropropanoate;[2-[[4-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[4-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate;tetrakis(10-phenylphenoxathiin-10-ium) is sourced from PubChem (CID 159831445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).