cis-(2S,4R)-2-bromo-4-[tert-butyl(dimethyl)silyl]oxycyclohexan-1-one

C12H23BrO2Si — CID 15109329

IUPACcis-(2S,4R)-2-bromo-4-[tert-butyl(dimethyl)silyl]oxycyclohexan-1-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CCC(=O)[C@@H](Br)C1
InChIInChI=1S/C12H23BrO2Si/c1-12(2,3)16(4,5)15-9-6-7-11(14)10(13)8-9/h9-10H,6-8H2,1-5H3/t9-,10+/m1/s1
InChIKeyGLFJDUUVSQEYIM-ZJUUUORDSA-N
MW307.30 g/mol
LogP3.89
Rot. Bonds2

About cis-(2S,4R)-2-bromo-4-[tert-butyl(dimethyl)silyl]oxycyclohexan-1-one

cis-(2S,4R)-2-bromo-4-[tert-butyl(dimethyl)silyl]oxycyclohexan-1-one (PubChem CID 15109329) has the molecular formula C12H23BrO2Si and a molecular weight of 307.30 g/mol. Its IUPAC name is cis-(2S,4R)-2-bromo-4-[tert-butyl(dimethyl)silyl]oxycyclohexan-1-one.

Molecular Properties

Compound Namecis-(2S,4R)-2-bromo-4-[tert-butyl(dimethyl)silyl]oxycyclohexan-1-one
PubChem CID15109329
Molecular FormulaC12H23BrO2Si
Molecular Weight307.30 g/mol
Exact Mass306.07
IUPAC Namecis-(2S,4R)-2-bromo-4-[tert-butyl(dimethyl)silyl]oxycyclohexan-1-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CCC(=O)[C@@H](Br)C1
InChIInChI=1S/C12H23BrO2Si/c1-12(2,3)16(4,5)15-9-6-7-11(14)10(13)8-9/h9-10H,6-8H2,1-5H3/t9-,10+/m1/s1
InChIKeyGLFJDUUVSQEYIM-ZJUUUORDSA-N
XLogP3.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[tert-butyl(dimethyl)silyl]oxycycloheptan-1-one
CID 85308334
(2S,3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxycyclohexan-1-one
CID 11288440
(1S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-7,7-dimethylbicyclo[4.1.0]heptan-2-one
CID 57088463
(3aR,5R,6S,6aR)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
CID 10362626
2,10-bis[[tert-butyl(dimethyl)silyl]oxy]-1,2,3,4,4a,7a,8,9,10,11,11a,14a-dodecahydropentacene-5,7,12,14-tetrone
CID 59165100
(1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]heptan-2-one
CID 11333985
tert-butyl-(5-cyclopentylidenecyclooctyl)oxy-dimethylsilane
CID 10638575
tert-butyl-dimethyl-(3-methylcyclohexyl)oxysilane
CID 14087160
tert-butyl-[4-[4-[tert-butyl(dimethyl)silyl]oxycyclohexen-1-yl]oxycyclohex-3-en-1-yl]oxy-dimethylsilane
CID 142783605
2-[tert-butyl(dimethyl)silyl]oxycycloheptan-1-one
CID 14396580
4-[tert-butyl(dimethyl)silyl]oxyoxan-2-one
CID 19385088
[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl] acetate
CID 54211622

Frequently Asked Questions

What is the IUPAC name of cis-(2S,4R)-2-bromo-4-[tert-butyl(dimethyl)silyl]oxycyclohexan-1-one?
The IUPAC name of cis-(2S,4R)-2-bromo-4-[tert-butyl(dimethyl)silyl]oxycyclohexan-1-one (CID 15109329) is cis-(2S,4R)-2-bromo-4-[tert-butyl(dimethyl)silyl]oxycyclohexan-1-one.
What is the SMILES notation for cis-(2S,4R)-2-bromo-4-[tert-butyl(dimethyl)silyl]oxycyclohexan-1-one?
The canonical SMILES for cis-(2S,4R)-2-bromo-4-[tert-butyl(dimethyl)silyl]oxycyclohexan-1-one is CC(C)(C)[Si](C)(C)O[C@@H]1CCC(=O)[C@@H](Br)C1.
What is the InChIKey of cis-(2S,4R)-2-bromo-4-[tert-butyl(dimethyl)silyl]oxycyclohexan-1-one?
The InChIKey is GLFJDUUVSQEYIM-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H23BrO2Si/c1-12(2,3)16(4,5)15-9-6-7-11(14)10(13)8-9/h9-10H,6-8H2,1-5H3/t9-,10+/m1/s1.
What are the key properties of cis-(2S,4R)-2-bromo-4-[tert-butyl(dimethyl)silyl]oxycyclohexan-1-one?
cis-(2S,4R)-2-bromo-4-[tert-butyl(dimethyl)silyl]oxycyclohexan-1-one has a molecular weight of 307.30 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2S,4R)-2-bromo-4-[tert-butyl(dimethyl)silyl]oxycyclohexan-1-one is sourced from PubChem (CID 15109329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).