[1-[(1R)-2-bicyclo[2.2.1]heptanyl]-3,3,3-trifluoro-2-[[5-[3,3,3-trifluoro-2-hydroxy-1-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propyl]-2-adamantyl]oxy]-2-(trifluoromethyl)propyl] 2-methylprop-2-enoate

C33H38F12O6 — CID 126536532

IUPAC[1-[(1R)-2-bicyclo[2.2.1]heptanyl]-3,3,3-trifluoro-2-[[5-[3,3,3-trifluoro-2-hydroxy-1-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propyl]-2-adamantyl]oxy]-2-(trifluoromethyl)propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C12CC3CC(C1)C(OC(C(OC(=O)C(=C)C)C1CC4CC[C@@H]1C4)(C(F)(F)F)C(F)(F)F)C(C3)C2)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C33H38F12O6/c1-14(2)24(46)49-23(21-10-16-5-6-18(21)7-16)29(32(40,41)42,33(43,44)45)51-22-19-8-17-9-20(22)13-27(11-17,12-19)26(50-25(47)15(3)4)28(48,30(34,35)36)31(37,38)39/h16-23,26,48H,1,3,5-13H2,2,4H3/t16?,17?,18-,19?,20?,21?,22?,23?,26?,27?/m1/s1
InChIKeyJICGBSZTVMAGPX-TWOFWORZSA-N
MW758.64 g/mol
LogP8.33
Rot. Bonds10

About [1-[(1R)-2-bicyclo[2.2.1]heptanyl]-3,3,3-trifluoro-2-[[5-[3,3,3-trifluoro-2-hydroxy-1-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propyl]-2-adamantyl]oxy]-2-(trifluoromethyl)propyl] 2-methylprop-2-enoate

[1-[(1R)-2-bicyclo[2.2.1]heptanyl]-3,3,3-trifluoro-2-[[5-[3,3,3-trifluoro-2-hydroxy-1-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propyl]-2-adamantyl]oxy]-2-(trifluoromethyl)propyl] 2-methylprop-2-enoate (PubChem CID 126536532) has the molecular formula C33H38F12O6 and a molecular weight of 758.64 g/mol. Its IUPAC name is [1-[(1R)-2-bicyclo[2.2.1]heptanyl]-3,3,3-trifluoro-2-[[5-[3,3,3-trifluoro-2-hydroxy-1-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propyl]-2-adamantyl]oxy]-2-(trifluoromethyl)propyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1-[(1R)-2-bicyclo[2.2.1]heptanyl]-3,3,3-trifluoro-2-[[5-[3,3,3-trifluoro-2-hydroxy-1-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propyl]-2-adamantyl]oxy]-2-(trifluoromethyl)propyl] 2-methylprop-2-enoate
PubChem CID126536532
Molecular FormulaC33H38F12O6
Molecular Weight758.64 g/mol
Exact Mass758.25
IUPAC Name[1-[(1R)-2-bicyclo[2.2.1]heptanyl]-3,3,3-trifluoro-2-[[5-[3,3,3-trifluoro-2-hydroxy-1-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propyl]-2-adamantyl]oxy]-2-(trifluoromethyl)propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C12CC3CC(C1)C(OC(C(OC(=O)C(=C)C)C1CC4CC[C@@H]1C4)(C(F)(F)F)C(F)(F)F)C(C3)C2)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C33H38F12O6/c1-14(2)24(46)49-23(21-10-16-5-6-18(21)7-16)29(32(40,41)42,33(43,44)45)51-22-19-8-17-9-20(22)13-27(11-17,12-19)26(50-25(47)15(3)4)28(48,30(34,35)36)31(37,38)39/h16-23,26,48H,1,3,5-13H2,2,4H3/t16?,17?,18-,19?,20?,21?,22?,23?,26?,27?/m1/s1
InChIKeyJICGBSZTVMAGPX-TWOFWORZSA-N
XLogP8.33
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.64
LogP ≤ 58.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [1-[(1R)-2-bicyclo[2.2.1]heptanyl]-3,3,3-trifluoro-2-[[5-[3,3,3-trifluoro-2-hydroxy-1-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propyl]-2-adamantyl]oxy]-2-(trifluoromethyl)propyl] 2-methylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[(1R)-2-bicyclo[2.2.1]heptanyl]-3,3,3-trifluoro-2-[[5-[3,3,3-trifluoro-2-hydroxy-1-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propyl]-2-adamantyl]oxy]-2-(trifluoromethyl)propyl] 2-methylprop-2-enoate?
The IUPAC name of [1-[(1R)-2-bicyclo[2.2.1]heptanyl]-3,3,3-trifluoro-2-[[5-[3,3,3-trifluoro-2-hydroxy-1-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propyl]-2-adamantyl]oxy]-2-(trifluoromethyl)propyl] 2-methylprop-2-enoate (CID 126536532) is [1-[(1R)-2-bicyclo[2.2.1]heptanyl]-3,3,3-trifluoro-2-[[5-[3,3,3-trifluoro-2-hydroxy-1-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propyl]-2-adamantyl]oxy]-2-(trifluoromethyl)propyl] 2-methylprop-2-enoate.
What is the SMILES notation for [1-[(1R)-2-bicyclo[2.2.1]heptanyl]-3,3,3-trifluoro-2-[[5-[3,3,3-trifluoro-2-hydroxy-1-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propyl]-2-adamantyl]oxy]-2-(trifluoromethyl)propyl] 2-methylprop-2-enoate?
The canonical SMILES for [1-[(1R)-2-bicyclo[2.2.1]heptanyl]-3,3,3-trifluoro-2-[[5-[3,3,3-trifluoro-2-hydroxy-1-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propyl]-2-adamantyl]oxy]-2-(trifluoromethyl)propyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(C12CC3CC(C1)C(OC(C(OC(=O)C(=C)C)C1CC4CC[C@@H]1C4)(C(F)(F)F)C(F)(F)F)C(C3)C2)C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [1-[(1R)-2-bicyclo[2.2.1]heptanyl]-3,3,3-trifluoro-2-[[5-[3,3,3-trifluoro-2-hydroxy-1-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propyl]-2-adamantyl]oxy]-2-(trifluoromethyl)propyl] 2-methylprop-2-enoate?
The InChIKey is JICGBSZTVMAGPX-TWOFWORZSA-N. The full InChI is InChI=1S/C33H38F12O6/c1-14(2)24(46)49-23(21-10-16-5-6-18(21)7-16)29(32(40,41)42,33(43,44)45)51-22-19-8-17-9-20(22)13-27(11-17,12-19)26(50-25(47)15(3)4)28(48,30(34,35)36)31(37,38)39/h16-23,26,48H,1,3,5-13H2,2,4H3/t16?,17?,18-,19?,20?,21?,22?,23?,26?,27?/m1/s1.
What are the key properties of [1-[(1R)-2-bicyclo[2.2.1]heptanyl]-3,3,3-trifluoro-2-[[5-[3,3,3-trifluoro-2-hydroxy-1-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propyl]-2-adamantyl]oxy]-2-(trifluoromethyl)propyl] 2-methylprop-2-enoate?
[1-[(1R)-2-bicyclo[2.2.1]heptanyl]-3,3,3-trifluoro-2-[[5-[3,3,3-trifluoro-2-hydroxy-1-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propyl]-2-adamantyl]oxy]-2-(trifluoromethyl)propyl] 2-methylprop-2-enoate has a molecular weight of 758.64 g/mol, XLogP of 8.33, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1R)-2-bicyclo[2.2.1]heptanyl]-3,3,3-trifluoro-2-[[5-[3,3,3-trifluoro-2-hydroxy-1-(2-methylprop-2-enoyloxy)-2-(trifluoromethyl)propyl]-2-adamantyl]oxy]-2-(trifluoromethyl)propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 126536532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).