cis-(2S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-but-2-ynylcyclohexan-1-one

C16H28O2Si — CID 139254985

IUPACcis-(2S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-but-2-ynylcyclohexan-1-one
SMILESCC#CC[C@H]1CCC[C@H](O[Si](C)(C)C(C)(C)C)C1=O
InChIInChI=1S/C16H28O2Si/c1-7-8-10-13-11-9-12-14(15(13)17)18-19(5,6)16(2,3)4/h13-14H,9-12H2,1-6H3/t13-,14-/m0/s1
InChIKeyCPXOQIVCEMUCMB-KBPBESRZSA-N
MW280.48 g/mol
LogP4.16
Rot. Bonds3

About cis-(2S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-but-2-ynylcyclohexan-1-one

cis-(2S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-but-2-ynylcyclohexan-1-one (PubChem CID 139254985) has the molecular formula C16H28O2Si and a molecular weight of 280.48 g/mol. Its IUPAC name is cis-(2S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-but-2-ynylcyclohexan-1-one.

Molecular Properties

Compound Namecis-(2S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-but-2-ynylcyclohexan-1-one
PubChem CID139254985
Molecular FormulaC16H28O2Si
Molecular Weight280.48 g/mol
Exact Mass280.19
IUPAC Namecis-(2S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-but-2-ynylcyclohexan-1-one
SMILESCC#CC[C@H]1CCC[C@H](O[Si](C)(C)C(C)(C)C)C1=O
InChIInChI=1S/C16H28O2Si/c1-7-8-10-13-11-9-12-14(15(13)17)18-19(5,6)16(2,3)4/h13-14H,9-12H2,1-6H3/t13-,14-/m0/s1
InChIKeyCPXOQIVCEMUCMB-KBPBESRZSA-N
XLogP4.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.48
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[Tert-butyl(dimethyl)silyl]oxybutyl]cyclohexan-1-one
CID 10085307
(1S)-1-{[tert-Butyl(dimethyl)silyl]oxy}-1-cyclohexylbutan-2-one
CID 13228831
(1R)-1-{[tert-Butyl(dimethyl)silyl]oxy}-1-cyclohexylbutan-2-one
CID 71421165
trans-(2R,3S)-3-ethyl-2-trimethylsilyloxycyclohexan-1-one
CID 11344921
(4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexylpent-2-yn-1-one
CID 134857745
2-[Tert-butyl(dimethyl)silyl]oxy-1,2-dicyclohexylethanone
CID 10759483
2-[Tert-butyl(dimethyl)silyl]oxy-1-cyclohexylethanone
CID 11357321
(2S,4S)-4-tert-butyl-2-{[tert-butyl(dimethyl)silyl]oxy}cyclohexanone
CID 10517220
2-Cyclohexyl-2-[ditert-butyl(hex-1-ynyl)silyl]oxyacetaldehyde
CID 10618799
1-[(1S,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]propan-1-one
CID 10880179
1-[(1R,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]propan-1-one
CID 10901695
1-Cyclohexyl-1-trimethylsilyloxybutan-2-one
CID 10955751

Frequently Asked Questions

What is the IUPAC name of cis-(2S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-but-2-ynylcyclohexan-1-one?
The IUPAC name of cis-(2S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-but-2-ynylcyclohexan-1-one (CID 139254985) is cis-(2S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-but-2-ynylcyclohexan-1-one.
What is the SMILES notation for cis-(2S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-but-2-ynylcyclohexan-1-one?
The canonical SMILES for cis-(2S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-but-2-ynylcyclohexan-1-one is CC#CC[C@H]1CCC[C@H](O[Si](C)(C)C(C)(C)C)C1=O.
What is the InChIKey of cis-(2S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-but-2-ynylcyclohexan-1-one?
The InChIKey is CPXOQIVCEMUCMB-KBPBESRZSA-N. The full InChI is InChI=1S/C16H28O2Si/c1-7-8-10-13-11-9-12-14(15(13)17)18-19(5,6)16(2,3)4/h13-14H,9-12H2,1-6H3/t13-,14-/m0/s1.
What are the key properties of cis-(2S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-but-2-ynylcyclohexan-1-one?
cis-(2S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-but-2-ynylcyclohexan-1-one has a molecular weight of 280.48 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-6-but-2-ynylcyclohexan-1-one is sourced from PubChem (CID 139254985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).