trans-(3S,5S)-3-tert-butyl-5-[tert-butyl(dimethyl)silyl]oxycyclohexan-1-one

C16H32O2Si — CID 15356455

IUPACtrans-(3S,5S)-3-tert-butyl-5-[tert-butyl(dimethyl)silyl]oxycyclohexan-1-one
SMILESCC(C)(C)[C@@H]1CC(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C16H32O2Si/c1-15(2,3)12-9-13(17)11-14(10-12)18-19(7,8)16(4,5)6/h12,14H,9-11H2,1-8H3/t12-,14+/m1/s1
InChIKeyLJJOUWAMWVYAEV-OCCSQVGLSA-N
MW284.52 g/mol
LogP4.79
Rot. Bonds2

About trans-(3S,5S)-3-tert-butyl-5-[tert-butyl(dimethyl)silyl]oxycyclohexan-1-one

trans-(3S,5S)-3-tert-butyl-5-[tert-butyl(dimethyl)silyl]oxycyclohexan-1-one (PubChem CID 15356455) has the molecular formula C16H32O2Si and a molecular weight of 284.52 g/mol. Its IUPAC name is trans-(3S,5S)-3-tert-butyl-5-[tert-butyl(dimethyl)silyl]oxycyclohexan-1-one.

Molecular Properties

Compound Nametrans-(3S,5S)-3-tert-butyl-5-[tert-butyl(dimethyl)silyl]oxycyclohexan-1-one
PubChem CID15356455
Molecular FormulaC16H32O2Si
Molecular Weight284.52 g/mol
Exact Mass284.22
IUPAC Nametrans-(3S,5S)-3-tert-butyl-5-[tert-butyl(dimethyl)silyl]oxycyclohexan-1-one
SMILESCC(C)(C)[C@@H]1CC(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C16H32O2Si/c1-15(2,3)12-9-13(17)11-14(10-12)18-19(7,8)16(4,5)6/h12,14H,9-11H2,1-8H3/t12-,14+/m1/s1
InChIKeyLJJOUWAMWVYAEV-OCCSQVGLSA-N
XLogP4.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.52
LogP ≤ 54.79
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

(-)-(R)-3-(4-((tert-Butyldimethylsilyl)oxy)butyl))-4,4-dimethylcyclohexanone
CID 57336727
(+)-(R)-3-(4-((tert-Butyldimethylsilyl)oxy)butyl)-3-methylcyclohexanone
CID 131746606
1-((1S,3AR,4S,7AS)-7A-Methyl-4-((triethylsilyl)oxy)octahydro-1H-inden-1-YL)ethan-1-one
CID 10543019
(3S)-3-[(2R,3R)-3,7-dimethyl-7-triethylsilyloxyoctan-2-yl]-3-methylcyclohexan-1-one
CID 10738709
Ethanone, 1-[(1S,3aR,4S,7aS)-4-[[(1,1-dimethylethyl)dimethylsilyl]oxy]octahydro-7a-methyl-1H-inden-1-yl]-
CID 11833871
1-[(4R,5S,6R)-2,2-ditert-butyl-5-methyl-6-propan-2-yl-1,3,2-dioxasilinan-4-yl]butan-2-one
CID 10947879
cis-(2R,3S)-2-butyl-3-[tert-butyl(dimethyl)silyl]oxycyclohexan-1-one
CID 11065998
2-[4-[Tert-butyl(dimethyl)silyl]oxybutyl]-2-methylcyclohexan-1-one
CID 11312577
(5R,6R,9S,10R)-3,6-dimethyl-9-propan-2-yl-10-triethylsilyloxyspiro[4.5]decan-4-one
CID 25022876
trans-(3S,5R)-5-ethoxy-2,2-diethyl-3-[tri(propan-2-yl)silylmethyl]cyclohexan-1-one
CID 44249568
(3aR,5S,7R,7aS)-5-[tert-butyl(dimethyl)silyl]oxy-7,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
CID 56958737
1,2-Dicyclohexyl-1-trimethylsilyloxypentan-3-one
CID 134838782

Frequently Asked Questions

What is the IUPAC name of trans-(3S,5S)-3-tert-butyl-5-[tert-butyl(dimethyl)silyl]oxycyclohexan-1-one?
The IUPAC name of trans-(3S,5S)-3-tert-butyl-5-[tert-butyl(dimethyl)silyl]oxycyclohexan-1-one (CID 15356455) is trans-(3S,5S)-3-tert-butyl-5-[tert-butyl(dimethyl)silyl]oxycyclohexan-1-one.
What is the SMILES notation for trans-(3S,5S)-3-tert-butyl-5-[tert-butyl(dimethyl)silyl]oxycyclohexan-1-one?
The canonical SMILES for trans-(3S,5S)-3-tert-butyl-5-[tert-butyl(dimethyl)silyl]oxycyclohexan-1-one is CC(C)(C)[C@@H]1CC(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of trans-(3S,5S)-3-tert-butyl-5-[tert-butyl(dimethyl)silyl]oxycyclohexan-1-one?
The InChIKey is LJJOUWAMWVYAEV-OCCSQVGLSA-N. The full InChI is InChI=1S/C16H32O2Si/c1-15(2,3)12-9-13(17)11-14(10-12)18-19(7,8)16(4,5)6/h12,14H,9-11H2,1-8H3/t12-,14+/m1/s1.
What are the key properties of trans-(3S,5S)-3-tert-butyl-5-[tert-butyl(dimethyl)silyl]oxycyclohexan-1-one?
trans-(3S,5S)-3-tert-butyl-5-[tert-butyl(dimethyl)silyl]oxycyclohexan-1-one has a molecular weight of 284.52 g/mol, XLogP of 4.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3S,5S)-3-tert-butyl-5-[tert-butyl(dimethyl)silyl]oxycyclohexan-1-one is sourced from PubChem (CID 15356455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).