trans-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethylcyclohexan-1-one

C14H28O2Si — CID 11097207

IUPACtrans-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethylcyclohexan-1-one
SMILESCC1C(=O)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C
InChIInChI=1S/C14H28O2Si/c1-10-11(2)13(9-8-12(10)15)16-17(6,7)14(3,4)5/h10-11,13H,8-9H2,1-7H3/t10?,11-,13-/m1/s1
InChIKeyZSIYDJZFSSKNGQ-LIXJUXSLSA-N
MW256.46 g/mol
LogP4.01
Rot. Bonds2

About trans-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethylcyclohexan-1-one

trans-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethylcyclohexan-1-one (PubChem CID 11097207) has the molecular formula C14H28O2Si and a molecular weight of 256.46 g/mol. Its IUPAC name is trans-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethylcyclohexan-1-one.

Molecular Properties

Compound Nametrans-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethylcyclohexan-1-one
PubChem CID11097207
Molecular FormulaC14H28O2Si
Molecular Weight256.46 g/mol
Exact Mass256.19
IUPAC Nametrans-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethylcyclohexan-1-one
SMILESCC1C(=O)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C
InChIInChI=1S/C14H28O2Si/c1-10-11(2)13(9-8-12(10)15)16-17(6,7)14(3,4)5/h10-11,13H,8-9H2,1-7H3/t10?,11-,13-/m1/s1
InChIKeyZSIYDJZFSSKNGQ-LIXJUXSLSA-N
XLogP4.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.46
LogP ≤ 54.01
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

trans-(1R,2R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]cyclohexane-1-carbaldehyde
CID 10729801
3-[4-[Tert-butyl(dimethyl)silyl]oxybutyl]cyclohexan-1-one
CID 10085307
(2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethylcyclohexan-1-one
CID 11807310
trans-(2R,3S)-3-ethyl-2-trimethylsilyloxycyclohexan-1-one
CID 11344921
(1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxybicyclo[4.1.0]heptan-2-one
CID 14108208
1-[(1S,4aR,8aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-yl]ethanone
CID 135018526
2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]cyclohexan-1-one
CID 145996496
2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxypropyl]cyclohexan-1-one
CID 145996498
2-Propanone, 1-(2-(((1,1-dimethylethyl)dimethylsilyl)oxy)cyclohexyl)-, trans-
CID 182724
Cyclohexaneacetaldehyde, 2-(((1,1-dimethylethyl)dimethylsilyl)oxy)-, trans-
CID 182730
(4aR,8R,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-1,3,4,4a,5,6,7,8-octahydronaphthalen-2-one
CID 10424674
(1S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxybicyclo[2.2.2]octan-2-one
CID 10848573

Frequently Asked Questions

What is the IUPAC name of trans-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethylcyclohexan-1-one?
The IUPAC name of trans-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethylcyclohexan-1-one (CID 11097207) is trans-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethylcyclohexan-1-one.
What is the SMILES notation for trans-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethylcyclohexan-1-one?
The canonical SMILES for trans-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethylcyclohexan-1-one is CC1C(=O)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C.
What is the InChIKey of trans-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethylcyclohexan-1-one?
The InChIKey is ZSIYDJZFSSKNGQ-LIXJUXSLSA-N. The full InChI is InChI=1S/C14H28O2Si/c1-10-11(2)13(9-8-12(10)15)16-17(6,7)14(3,4)5/h10-11,13H,8-9H2,1-7H3/t10?,11-,13-/m1/s1.
What are the key properties of trans-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethylcyclohexan-1-one?
trans-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethylcyclohexan-1-one has a molecular weight of 256.46 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dimethylcyclohexan-1-one is sourced from PubChem (CID 11097207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).