[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

C98H127F6O21S3+3 — CID 160578009

IUPAC[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
SMILESCC(C)(C)OC(=O)OCC12CC3CC(C1)C(OC(=O)C(C)(F)F)C(C3)C2.CC(C)(C)OC(=O)OCC12CC3CC(C1)C(OC(=O)COC(=O)C(C)(F)F)C(C3)C2.CCOC(C)OCC12CC3CC(C1)C(OC(=O)COC(=O)C(C)(F)F)C(C3)C2.c1ccc([S+]2CCOCC2)cc1.c1ccc([S+]2CCOCC2)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C21H30F2O7.C20H30F2O6.C19H28F2O5.C18H13OS.2C10H13OS/c1-19(2,3)30-18(26)28-11-21-7-12-5-13(8-21)16(14(6-12)9-21)29-15(24)10-27-17(25)20(4,22)23;1-4-25-12(2)27-11-20-7-13-5-14(8-20)17(15(6-13)9-20)28-16(23)10-26-18(24)19(3,21)22;1-17(2,3)26-16(23)24-10-19-7-11-5-12(8-19)14(13(6-11)9-19)25-15(22)18(4,20)21;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;2*1-2-4-10(5-3-1)12-8-6-11-7-9-12/h12-14,16H,5-11H2,1-4H3;12-15,17H,4-11H2,1-3H3;11-14H,5-10H2,1-4H3;1-13H;2*1-5H,6-9H2/q;;;3*+1
InChIKeyRBKCZYXSLRYCBG-UHFFFAOYSA-N
MW1851.26 g/mol
LogP19.80
Rot. Bonds22

About [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

[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 (PubChem CID 160578009) has the molecular formula C98H127F6O21S3+3 and a molecular weight of 1851.26 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID160578009
Molecular FormulaC98H127F6O21S3+3
Molecular Weight1851.26 g/mol
Exact Mass1849.79
IUPAC Name[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
SMILESCC(C)(C)OC(=O)OCC12CC3CC(C1)C(OC(=O)C(C)(F)F)C(C3)C2.CC(C)(C)OC(=O)OCC12CC3CC(C1)C(OC(=O)COC(=O)C(C)(F)F)C(C3)C2.CCOC(C)OCC12CC3CC(C1)C(OC(=O)COC(=O)C(C)(F)F)C(C3)C2.c1ccc([S+]2CCOCC2)cc1.c1ccc([S+]2CCOCC2)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C21H30F2O7.C20H30F2O6.C19H28F2O5.C18H13OS.2C10H13OS/c1-19(2,3)30-18(26)28-11-21-7-12-5-13(8-21)16(14(6-12)9-21)29-15(24)10-27-17(25)20(4,22)23;1-4-25-12(2)27-11-20-7-13-5-14(8-20)17(15(6-13)9-20)28-16(23)10-26-18(24)19(3,21)22;1-17(2,3)26-16(23)24-10-19-7-11-5-12(8-19)14(13(6-11)9-19)25-15(22)18(4,20)21;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;2*1-2-4-10(5-3-1)12-8-6-11-7-9-12/h12-14,16H,5-11H2,1-4H3;12-15,17H,4-11H2,1-3H3;11-14H,5-10H2,1-4H3;1-13H;2*1-5H,6-9H2/q;;;3*+1
InChIKeyRBKCZYXSLRYCBG-UHFFFAOYSA-N
XLogP19.80
TPSA248.71 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds22
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001851.26
LogP ≤ 519.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

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-[[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 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((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);4-phenyl-1,4-oxathian-4-ium;10-phenylphenoxathiin-10-ium;1-phenylthian-1-ium
CID 159626320
Tris((5,5-difluorospiro[1,3-dioxane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate);tris(10-phenylphenoxathiin-10-ium)
CID 159793283
[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
[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-(1,4-Oxathian-2-yloxy)-2-oxoethoxy]-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[4-[2-(1,4-oxathian-2-yloxy)-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 160429948
[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-(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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(C)(C)OC(=O)OCC12CC3CC(C1)C(OC(=O)C(C)(F)F)C(C3)C2.CC(C)(C)OC(=O)OCC12CC3CC(C1)C(OC(=O)COC(=O)C(C)(F)F)C(C3)C2.CCOC(C)OCC12CC3CC(C1)C(OC(=O)COC(=O)C(C)(F)F)C(C3)C2.c1ccc([S+]2CCOCC2)cc1.c1ccc([S+]2CCOCC2)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.
What is the InChIKey of [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?
The InChIKey is RBKCZYXSLRYCBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F2O7.C20H30F2O6.C19H28F2O5.C18H13OS.2C10H13OS/c1-19(2,3)30-18(26)28-11-21-7-12-5-13(8-21)16(14(6-12)9-21)29-15(24)10-27-17(25)20(4,22)23;1-4-25-12(2)27-11-20-7-13-5-14(8-20)17(15(6-13)9-20)28-16(23)10-26-18(24)19(3,21)22;1-17(2,3)26-16(23)24-10-19-7-11-5-12(8-19)14(13(6-11)9-19)25-15(22)18(4,20)21;1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20;2*1-2-4-10(5-3-1)12-8-6-11-7-9-12/h12-14,16H,5-11H2,1-4H3;12-15,17H,4-11H2,1-3H3;11-14H,5-10H2,1-4H3;1-13H;2*1-5H,6-9H2/q;;;3*+1.
What are the key properties of [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?
[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 has a molecular weight of 1851.26 g/mol, XLogP of 19.80, 22 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 160578009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).