cis-(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohexan-1-one

C13H26O2Si — CID 10955752

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

About cis-(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohexan-1-one

cis-(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohexan-1-one (PubChem CID 10955752) has the molecular formula C13H26O2Si and a molecular weight of 242.43 g/mol. Its IUPAC name is cis-(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohexan-1-one.

Molecular Properties

Compound Namecis-(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohexan-1-one
PubChem CID10955752
Molecular FormulaC13H26O2Si
Molecular Weight242.43 g/mol
Exact Mass242.17
IUPAC Namecis-(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohexan-1-one
SMILESC[C@@H]1CCC(=O)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C13H26O2Si/c1-10-7-8-11(14)9-12(10)15-16(5,6)13(2,3)4/h10,12H,7-9H2,1-6H3/t10-,12+/m1/s1
InChIKeyUSVBIVXNHPRZQU-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

rac-(1R,2S)-2-((tert-butyldimethylsilyl)oxy)cyclohexane-1-carbaldehyde
CID 11746817
rac-(1R,2R)-2-((tert-butyldimethylsilyl)oxy)cyclohexane-1-carbaldehyde
CID 137964539
Cyclohexanone, 3-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-
CID 12927462
4-((Tert-butyldimethylsilyloxy)methyl)cyclohexanone
CID 59734106
trans-(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-propylcyclohexan-1-one
CID 134887200
cis-(2R,3S)-2-butyl-3-[tert-butyl(dimethyl)silyl]oxycyclohexan-1-one
CID 11065998
4-Cyclohexyl-5-trimethylsilyloxyhexan-3-one
CID 134859510
(4R,5S,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyloctan-3-one
CID 138975699
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
(1s,3s)-1-t-Butyldimethylsilyloxy-3-methylcyclohexan-1-one
CID 177256410
2-Propanone, 1-(2-(((1,1-dimethylethyl)dimethylsilyl)oxy)cyclohexyl)-, trans-
CID 182724

Frequently Asked Questions

What is the IUPAC name of cis-(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohexan-1-one?
The IUPAC name of cis-(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohexan-1-one (CID 10955752) is cis-(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohexan-1-one.
What is the SMILES notation for cis-(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohexan-1-one?
The canonical SMILES for cis-(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohexan-1-one is C[C@@H]1CCC(=O)C[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of cis-(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohexan-1-one?
The InChIKey is USVBIVXNHPRZQU-PWSUYJOCSA-N. The full InChI is InChI=1S/C13H26O2Si/c1-10-7-8-11(14)9-12(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 cis-(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohexan-1-one?
cis-(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-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 cis-(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohexan-1-one is sourced from PubChem (CID 10955752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).