trans-(2S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-7-(trifluoromethyl)cycloheptan-1-one

C14H25F3O2Si — CID 56641848

IUPACtrans-(2S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-7-(trifluoromethyl)cycloheptan-1-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CCCC[C@H](C(F)(F)F)C1=O
InChIInChI=1S/C14H25F3O2Si/c1-13(2,3)20(4,5)19-11-9-7-6-8-10(12(11)18)14(15,16)17/h10-11H,6-9H2,1-5H3/t10-,11-/m0/s1
InChIKeyMFYDWKLCEDAYNV-QWRGUYRKSA-N
MW310.43 g/mol
LogP4.70
Rot. Bonds2

About trans-(2S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-7-(trifluoromethyl)cycloheptan-1-one

trans-(2S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-7-(trifluoromethyl)cycloheptan-1-one (PubChem CID 56641848) has the molecular formula C14H25F3O2Si and a molecular weight of 310.43 g/mol. Its IUPAC name is trans-(2S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-7-(trifluoromethyl)cycloheptan-1-one.

Molecular Properties

Compound Nametrans-(2S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-7-(trifluoromethyl)cycloheptan-1-one
PubChem CID56641848
Molecular FormulaC14H25F3O2Si
Molecular Weight310.43 g/mol
Exact Mass310.16
IUPAC Nametrans-(2S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-7-(trifluoromethyl)cycloheptan-1-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CCCC[C@H](C(F)(F)F)C1=O
InChIInChI=1S/C14H25F3O2Si/c1-13(2,3)20(4,5)19-11-9-7-6-8-10(12(11)18)14(15,16)17/h10-11H,6-9H2,1-5H3/t10-,11-/m0/s1
InChIKeyMFYDWKLCEDAYNV-QWRGUYRKSA-N
XLogP4.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-[tert-butylsilyloxy(dimethyl)silyl]oxy-1-cyclohexyl-4,4,4-trifluoro-3-methylbutan-2-one
CID 150817053
cis-(2S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-(trifluoromethyl)cycloheptan-1-one
CID 101536846
(1S)-1-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-4,4,4-trifluoro-3-methylbutan-2-one
CID 102253975

Frequently Asked Questions

What is the IUPAC name of trans-(2S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-7-(trifluoromethyl)cycloheptan-1-one?
The IUPAC name of trans-(2S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-7-(trifluoromethyl)cycloheptan-1-one (CID 56641848) is trans-(2S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-7-(trifluoromethyl)cycloheptan-1-one.
What is the SMILES notation for trans-(2S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-7-(trifluoromethyl)cycloheptan-1-one?
The canonical SMILES for trans-(2S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-7-(trifluoromethyl)cycloheptan-1-one is CC(C)(C)[Si](C)(C)O[C@H]1CCCC[C@H](C(F)(F)F)C1=O.
What is the InChIKey of trans-(2S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-7-(trifluoromethyl)cycloheptan-1-one?
The InChIKey is MFYDWKLCEDAYNV-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H25F3O2Si/c1-13(2,3)20(4,5)19-11-9-7-6-8-10(12(11)18)14(15,16)17/h10-11H,6-9H2,1-5H3/t10-,11-/m0/s1.
What are the key properties of trans-(2S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-7-(trifluoromethyl)cycloheptan-1-one?
trans-(2S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-7-(trifluoromethyl)cycloheptan-1-one has a molecular weight of 310.43 g/mol, XLogP of 4.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,7S)-2-[tert-butyl(dimethyl)silyl]oxy-7-(trifluoromethyl)cycloheptan-1-one is sourced from PubChem (CID 56641848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).