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

C13H26O2Si — CID 15307887

IUPACtrans-(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylcyclohexan-1-one
SMILESC[C@@H]1CC(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C13H26O2Si/c1-10-7-11(14)9-12(8-10)15-16(5,6)13(2,3)4/h10,12H,7-9H2,1-6H3/t10-,12+/m1/s1
InChIKeyABVMJDAPAKUIRV-PWSUYJOCSA-N
MW242.43 g/mol
LogP3.77
Rot. Bonds2

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

trans-(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylcyclohexan-1-one (PubChem CID 15307887) has the molecular formula C13H26O2Si and a molecular weight of 242.43 g/mol. Its IUPAC name is trans-(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylcyclohexan-1-one.

Molecular Properties

Compound Nametrans-(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylcyclohexan-1-one
PubChem CID15307887
Molecular FormulaC13H26O2Si
Molecular Weight242.43 g/mol
Exact Mass242.17
IUPAC Nametrans-(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylcyclohexan-1-one
SMILESC[C@@H]1CC(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C13H26O2Si/c1-10-7-11(14)9-12(8-10)15-16(5,6)13(2,3)4/h10,12H,7-9H2,1-6H3/t10-,12+/m1/s1
InChIKeyABVMJDAPAKUIRV-PWSUYJOCSA-N
XLogP3.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.43
LogP ≤ 53.77
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

Cyclohexanone, 3-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-
CID 12927462
cis-(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohexan-1-one
CID 10955752
cis-(2R,3S)-2-butyl-3-[tert-butyl(dimethyl)silyl]oxycyclohexan-1-one
CID 11065998
2-[(1S,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]acetaldehyde
CID 101178619
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
(1R,4S,6S)-6-[tert-butyl(dimethyl)silyl]oxybicyclo[2.2.2]octan-2-one
CID 10562927
5-[Tert-butyl(dimethyl)silyl]oxy-2,2-dimethylcyclohexan-1-one
CID 15524458
(5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methylheptan-2-one
CID 15030369
cis-(3S,5R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylcyclohexan-1-one
CID 15307886
trans-(3S,5S)-3-tert-butyl-5-[tert-butyl(dimethyl)silyl]oxycyclohexan-1-one
CID 15356455
2-[[Tert-butyl(dimethyl)silyl]oxymethyl]cyclohexan-1-one
CID 19379289

Frequently Asked Questions

What is the IUPAC name of trans-(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylcyclohexan-1-one?
The IUPAC name of trans-(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylcyclohexan-1-one (CID 15307887) is trans-(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylcyclohexan-1-one.
What is the SMILES notation for trans-(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylcyclohexan-1-one?
The canonical SMILES for trans-(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylcyclohexan-1-one is 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(dimethyl)silyl]oxy-5-methylcyclohexan-1-one?
The InChIKey is ABVMJDAPAKUIRV-PWSUYJOCSA-N. The full InChI is InChI=1S/C13H26O2Si/c1-10-7-11(14)9-12(8-10)15-16(5,6)13(2,3)4/h10,12H,7-9H2,1-6H3/t10-,12+/m1/s1.
What are the key properties of trans-(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylcyclohexan-1-one?
trans-(3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylcyclohexan-1-one has a molecular weight of 242.43 g/mol, XLogP of 3.77, 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(dimethyl)silyl]oxy-5-methylcyclohexan-1-one is sourced from PubChem (CID 15307887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).