[(1R,3R)-3-acetyloxy-5-[(2E,9Z)-12,12,12-trifluoro-7,7-dimethyl-11-(trifluoromethyl)-11-trimethylsilyloxydodeca-2,9-dienylidene]cyclohexyl] acetate

C28H42F6O5Si — CID 11353905

IUPAC[(1R,3R)-3-acetyloxy-5-[(2E,9Z)-12,12,12-trifluoro-7,7-dimethyl-11-(trifluoromethyl)-11-trimethylsilyloxydodeca-2,9-dienylidene]cyclohexyl] acetate
SMILESCC(=O)O[C@@H]1CC(=C/C=C/CCCC(C)(C)C/C=C\C(O[Si](C)(C)C)(C(F)(F)F)C(F)(F)F)C[C@@H](OC(C)=O)C1
InChIInChI=1S/C28H42F6O5Si/c1-20(35)37-23-17-22(18-24(19-23)38-21(2)36)13-10-8-9-11-14-25(3,4)15-12-16-26(27(29,30)31,28(32,33)34)39-40(5,6)7/h8,10,12-13,16,23-24H,9,11,14-15,17-19H2,1-7H3/b10-8+,16-12-/t23-,24-/m1/s1
InChIKeyHYELVSJQPUXAJE-KHNHHRIHSA-N
MW600.71 g/mol
LogP8.37
Rot. Bonds12

About [(1R,3R)-3-acetyloxy-5-[(2E,9Z)-12,12,12-trifluoro-7,7-dimethyl-11-(trifluoromethyl)-11-trimethylsilyloxydodeca-2,9-dienylidene]cyclohexyl] acetate

[(1R,3R)-3-acetyloxy-5-[(2E,9Z)-12,12,12-trifluoro-7,7-dimethyl-11-(trifluoromethyl)-11-trimethylsilyloxydodeca-2,9-dienylidene]cyclohexyl] acetate (PubChem CID 11353905) has the molecular formula C28H42F6O5Si and a molecular weight of 600.71 g/mol. Its IUPAC name is [(1R,3R)-3-acetyloxy-5-[(2E,9Z)-12,12,12-trifluoro-7,7-dimethyl-11-(trifluoromethyl)-11-trimethylsilyloxydodeca-2,9-dienylidene]cyclohexyl] acetate.

Molecular Properties

Compound Name[(1R,3R)-3-acetyloxy-5-[(2E,9Z)-12,12,12-trifluoro-7,7-dimethyl-11-(trifluoromethyl)-11-trimethylsilyloxydodeca-2,9-dienylidene]cyclohexyl] acetate
PubChem CID11353905
Molecular FormulaC28H42F6O5Si
Molecular Weight600.71 g/mol
Exact Mass600.27
IUPAC Name[(1R,3R)-3-acetyloxy-5-[(2E,9Z)-12,12,12-trifluoro-7,7-dimethyl-11-(trifluoromethyl)-11-trimethylsilyloxydodeca-2,9-dienylidene]cyclohexyl] acetate
SMILESCC(=O)O[C@@H]1CC(=C/C=C/CCCC(C)(C)C/C=C\C(O[Si](C)(C)C)(C(F)(F)F)C(F)(F)F)C[C@@H](OC(C)=O)C1
InChIInChI=1S/C28H42F6O5Si/c1-20(35)37-23-17-22(18-24(19-23)38-21(2)36)13-10-8-9-11-14-25(3,4)15-12-16-26(27(29,30)31,28(32,33)34)39-40(5,6)7/h8,10,12-13,16,23-24H,9,11,14-15,17-19H2,1-7H3/b10-8+,16-12-/t23-,24-/m1/s1
InChIKeyHYELVSJQPUXAJE-KHNHHRIHSA-N
XLogP8.37
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.71
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R,3R)-3-acetyloxy-5-[(2E,9Z)-12,12,12-trifluoro-7,7-dimethyl-11-(trifluoromethyl)-11-trimethylsilyloxydodeca-2,9-dienylidene]cyclohexyl] acetate with MolForge

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Related Compounds

acetic acid (1R,3R)-3-acetoxy-5-[(2E,9Z)-12,12,12-trifluoro-7,7-dimethyl-11-triethylsilanyloxy-11-trifluoromethyl-dodeca-2,9-dienylidene]-cyclohexyl ester
CID 15488936
[12-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]-1,1,1-trifluoro-6,6-dimethyl-2-(trifluoromethyl)dodeca-3,10-dien-2-yl]oxy-trimethylsilane
CID 54100683
(1R,3R)-1,3-bis-(tert-butyl-dimethyl-silanyloxy)-5-((2E,9E)-12,12,12-trifluoro-7,7-dimethyl-11-trifluoromethyl-11-trimethylsilanyloxy-dodeca-2,9-dienylidene)-cyclohexane
CID 86756380
[(3Z,10E)-12-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]-1,1,1-trifluoro-6,6-dimethyl-2-(trifluoromethyl)dodeca-3,10-dien-2-yl]oxy-trimethylsilane
CID 88187939
[3-Acetyloxy-5-[12,12,12-trifluoro-7,7-dimethyl-11-triethylsilyloxy-11-(trifluoromethyl)dodeca-2,9-dienylidene]cyclohexyl] acetate
CID 91052681
[(3Z,10E)-12-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]-1,1,1-trifluoro-6,6-dimethyl-2-(trifluoromethyl)dodeca-3,10-dien-2-yl]oxy-triethylsilane
CID 140514877

Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-3-acetyloxy-5-[(2E,9Z)-12,12,12-trifluoro-7,7-dimethyl-11-(trifluoromethyl)-11-trimethylsilyloxydodeca-2,9-dienylidene]cyclohexyl] acetate?
The IUPAC name of [(1R,3R)-3-acetyloxy-5-[(2E,9Z)-12,12,12-trifluoro-7,7-dimethyl-11-(trifluoromethyl)-11-trimethylsilyloxydodeca-2,9-dienylidene]cyclohexyl] acetate (CID 11353905) is [(1R,3R)-3-acetyloxy-5-[(2E,9Z)-12,12,12-trifluoro-7,7-dimethyl-11-(trifluoromethyl)-11-trimethylsilyloxydodeca-2,9-dienylidene]cyclohexyl] acetate.
What is the SMILES notation for [(1R,3R)-3-acetyloxy-5-[(2E,9Z)-12,12,12-trifluoro-7,7-dimethyl-11-(trifluoromethyl)-11-trimethylsilyloxydodeca-2,9-dienylidene]cyclohexyl] acetate?
The canonical SMILES for [(1R,3R)-3-acetyloxy-5-[(2E,9Z)-12,12,12-trifluoro-7,7-dimethyl-11-(trifluoromethyl)-11-trimethylsilyloxydodeca-2,9-dienylidene]cyclohexyl] acetate is CC(=O)O[C@@H]1CC(=C/C=C/CCCC(C)(C)C/C=C\C(O[Si](C)(C)C)(C(F)(F)F)C(F)(F)F)C[C@@H](OC(C)=O)C1.
What is the InChIKey of [(1R,3R)-3-acetyloxy-5-[(2E,9Z)-12,12,12-trifluoro-7,7-dimethyl-11-(trifluoromethyl)-11-trimethylsilyloxydodeca-2,9-dienylidene]cyclohexyl] acetate?
The InChIKey is HYELVSJQPUXAJE-KHNHHRIHSA-N. The full InChI is InChI=1S/C28H42F6O5Si/c1-20(35)37-23-17-22(18-24(19-23)38-21(2)36)13-10-8-9-11-14-25(3,4)15-12-16-26(27(29,30)31,28(32,33)34)39-40(5,6)7/h8,10,12-13,16,23-24H,9,11,14-15,17-19H2,1-7H3/b10-8+,16-12-/t23-,24-/m1/s1.
What are the key properties of [(1R,3R)-3-acetyloxy-5-[(2E,9Z)-12,12,12-trifluoro-7,7-dimethyl-11-(trifluoromethyl)-11-trimethylsilyloxydodeca-2,9-dienylidene]cyclohexyl] acetate?
[(1R,3R)-3-acetyloxy-5-[(2E,9Z)-12,12,12-trifluoro-7,7-dimethyl-11-(trifluoromethyl)-11-trimethylsilyloxydodeca-2,9-dienylidene]cyclohexyl] acetate has a molecular weight of 600.71 g/mol, XLogP of 8.37, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R)-3-acetyloxy-5-[(2E,9Z)-12,12,12-trifluoro-7,7-dimethyl-11-(trifluoromethyl)-11-trimethylsilyloxydodeca-2,9-dienylidene]cyclohexyl] acetate is sourced from PubChem (CID 11353905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).