[2-[[3-[2-(2-hydroxy-2-methylpropoxy)propan-2-yl]-5,7-bis[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]-1-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate

C37H58F6O10 — CID 159783207

IUPAC[2-[[3-[2-(2-hydroxy-2-methylpropoxy)propan-2-yl]-5,7-bis[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]-1-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(=O)OC12CC3(C(C)(C)OCC(C)(C)O)CC(C(C)(C)OCC(C)(O)C(F)(F)F)(C1)CC(C(C)(C)OCC(C)(O)C(F)(F)F)(C2)C3
InChIInChI=1S/C37H58F6O10/c1-23(2)25(45)49-13-24(44)53-35-17-32(27(5,6)50-20-26(3,4)46)14-33(18-35,28(7,8)51-21-30(11,47)36(38,39)40)16-34(15-32,19-35)29(9,10)52-22-31(12,48)37(41,42)43/h46-48H,1,13-22H2,2-12H3
InChIKeyDXEHFPFUEKLVTJ-UHFFFAOYSA-N
MW776.85 g/mol
LogP6.51
Rot. Bonds16

About [2-[[3-[2-(2-hydroxy-2-methylpropoxy)propan-2-yl]-5,7-bis[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]-1-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate

[2-[[3-[2-(2-hydroxy-2-methylpropoxy)propan-2-yl]-5,7-bis[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]-1-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate (PubChem CID 159783207) has the molecular formula C37H58F6O10 and a molecular weight of 776.85 g/mol. Its IUPAC name is [2-[[3-[2-(2-hydroxy-2-methylpropoxy)propan-2-yl]-5,7-bis[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]-1-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-[[3-[2-(2-hydroxy-2-methylpropoxy)propan-2-yl]-5,7-bis[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]-1-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate
PubChem CID159783207
Molecular FormulaC37H58F6O10
Molecular Weight776.85 g/mol
Exact Mass776.39
IUPAC Name[2-[[3-[2-(2-hydroxy-2-methylpropoxy)propan-2-yl]-5,7-bis[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]-1-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(=O)OC12CC3(C(C)(C)OCC(C)(C)O)CC(C(C)(C)OCC(C)(O)C(F)(F)F)(C1)CC(C(C)(C)OCC(C)(O)C(F)(F)F)(C2)C3
InChIInChI=1S/C37H58F6O10/c1-23(2)25(45)49-13-24(44)53-35-17-32(27(5,6)50-20-26(3,4)46)14-33(18-35,28(7,8)51-21-30(11,47)36(38,39)40)16-34(15-32,19-35)29(9,10)52-22-31(12,48)37(41,42)43/h46-48H,1,13-22H2,2-12H3
InChIKeyDXEHFPFUEKLVTJ-UHFFFAOYSA-N
XLogP6.51
TPSA140.98 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.85
LogP ≤ 56.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[3,5-bis[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]-1-adamantyl] 2-methylprop-2-enoate
CID 158798358
[2-[[3-[2-(3-hydroxy-2,3-dimethylbutan-2-yl)oxypropan-2-yl]-5-[2-(4,4,4-trifluoro-3-hydroxy-2,3-dimethylbutan-2-yl)oxypropan-2-yl]-1-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 129118933
[3,5-bis[3-(2-hydroxy-2-methylpropoxy)pentan-3-yl]-1-adamantyl] 2-methylprop-2-enoate
CID 129118948
[2-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]cyclobutyl] 2-methylprop-2-enoate
CID 129118471
[3,5,7-tris[2-(3-hydroxy-2,3-dimethylbutan-2-yl)oxypropan-2-yl]-1-adamantyl] 2-methylprop-2-enoate
CID 129118956
[2-[[5,6-bis[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]-7-oxabicyclo[2.2.1]heptan-2-yl]oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[[3-[2-(3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]-5,7-bis[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]-1-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[[3-[2-(3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]-5-[2-(4,4,4-trifluoro-3-hydroxy-3-methylbutan-2-yl)oxypropan-2-yl]-1-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 159839447
[2-[2-[2-(1-adamantyl)propan-2-yloxy]ethoxy]-2-oxoethyl] 2-methylprop-2-enoate
CID 58106017
bis[3-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]-4-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]propan-2-yl]cyclohexyl]methyl 2-methylprop-2-enoate;[[3-[2-(2-hydroxy-2-methylpropoxy)propan-2-yl]-5-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]cyclohexyl]-[3-[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]-5-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]propan-2-yl]cyclohexyl]methyl] 2-methylprop-2-enoate
CID 159019051
[5-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-2-(2,2,3,3-tetrafluorobutanoyloxy)-2-adamantyl] 2,2,3,3,4,4,4-heptafluorobutanoate
CID 87154505
[4-(2-hydroxy-2-methylpropoxy)-4-methyl-2-[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propoxy]propan-2-yl]pentyl] 2-methylprop-2-enoate
CID 129118843
[3,3,3-trifluoro-2-(trifluoromethyl)propyl] 3-[2-(2-methylprop-2-enoyloxy)acetyl]oxyadamantane-1-carboxylate
CID 137432341
[3,3,4,4,5,6,6,6-octafluoro-2-hydroxy-2-methyl-5-(trifluoromethyl)hexyl] 2-methylprop-2-enoate
CID 87146200

Frequently Asked Questions

What is the IUPAC name of [2-[[3-[2-(2-hydroxy-2-methylpropoxy)propan-2-yl]-5,7-bis[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]-1-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate?
The IUPAC name of [2-[[3-[2-(2-hydroxy-2-methylpropoxy)propan-2-yl]-5,7-bis[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]-1-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate (CID 159783207) is [2-[[3-[2-(2-hydroxy-2-methylpropoxy)propan-2-yl]-5,7-bis[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]-1-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-[[3-[2-(2-hydroxy-2-methylpropoxy)propan-2-yl]-5,7-bis[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]-1-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-[[3-[2-(2-hydroxy-2-methylpropoxy)propan-2-yl]-5,7-bis[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]-1-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(=O)OC12CC3(C(C)(C)OCC(C)(C)O)CC(C(C)(C)OCC(C)(O)C(F)(F)F)(C1)CC(C(C)(C)OCC(C)(O)C(F)(F)F)(C2)C3.
What is the InChIKey of [2-[[3-[2-(2-hydroxy-2-methylpropoxy)propan-2-yl]-5,7-bis[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]-1-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate?
The InChIKey is DXEHFPFUEKLVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H58F6O10/c1-23(2)25(45)49-13-24(44)53-35-17-32(27(5,6)50-20-26(3,4)46)14-33(18-35,28(7,8)51-21-30(11,47)36(38,39)40)16-34(15-32,19-35)29(9,10)52-22-31(12,48)37(41,42)43/h46-48H,1,13-22H2,2-12H3.
What are the key properties of [2-[[3-[2-(2-hydroxy-2-methylpropoxy)propan-2-yl]-5,7-bis[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]-1-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate?
[2-[[3-[2-(2-hydroxy-2-methylpropoxy)propan-2-yl]-5,7-bis[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]-1-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate has a molecular weight of 776.85 g/mol, XLogP of 6.51, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-[2-(2-hydroxy-2-methylpropoxy)propan-2-yl]-5,7-bis[2-(3,3,3-trifluoro-2-hydroxy-2-methylpropoxy)propan-2-yl]-1-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate is sourced from PubChem (CID 159783207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).