cis-(2S,3R)-2-iodo-3-methyl-3-(4-trimethylsilylbut-3-ynyl)cyclohexan-1-one

C14H23IOSi — CID 101089142

IUPACcis-(2S,3R)-2-iodo-3-methyl-3-(4-trimethylsilylbut-3-ynyl)cyclohexan-1-one
SMILESC[C@]1(CCC#C[Si](C)(C)C)CCCC(=O)[C@H]1I
InChIInChI=1S/C14H23IOSi/c1-14(9-5-6-11-17(2,3)4)10-7-8-12(16)13(14)15/h13H,5,7-10H2,1-4H3/t13-,14+/m1/s1
InChIKeyMFOJGDGFGCXRAN-KGLIPLIRSA-N
MW362.33 g/mol
LogP4.21
Rot. Bonds2

About cis-(2S,3R)-2-iodo-3-methyl-3-(4-trimethylsilylbut-3-ynyl)cyclohexan-1-one

cis-(2S,3R)-2-iodo-3-methyl-3-(4-trimethylsilylbut-3-ynyl)cyclohexan-1-one (PubChem CID 101089142) has the molecular formula C14H23IOSi and a molecular weight of 362.33 g/mol. Its IUPAC name is cis-(2S,3R)-2-iodo-3-methyl-3-(4-trimethylsilylbut-3-ynyl)cyclohexan-1-one.

Molecular Properties

Compound Namecis-(2S,3R)-2-iodo-3-methyl-3-(4-trimethylsilylbut-3-ynyl)cyclohexan-1-one
PubChem CID101089142
Molecular FormulaC14H23IOSi
Molecular Weight362.33 g/mol
Exact Mass362.06
IUPAC Namecis-(2S,3R)-2-iodo-3-methyl-3-(4-trimethylsilylbut-3-ynyl)cyclohexan-1-one
SMILESC[C@]1(CCC#C[Si](C)(C)C)CCCC(=O)[C@H]1I
InChIInChI=1S/C14H23IOSi/c1-14(9-5-6-11-17(2,3)4)10-7-8-12(16)13(14)15/h13H,5,7-10H2,1-4H3/t13-,14+/m1/s1
InChIKeyMFOJGDGFGCXRAN-KGLIPLIRSA-N
XLogP4.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.33
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-methyl-2-methylidene-3-(4-trimethylsilylbut-3-ynyl)cyclohexan-1-one
CID 154721761
(3S)-2-iodo-2-methyl-3-(4-trimethylsilylbut-3-ynyl)cyclohexan-1-one
CID 134965624
3-methyl-3-(5-trimethylsilylpent-4-ynyl)cyclopentan-1-one
CID 25260242
trimethyl-[3-methyl-3-(4-trimethylsilylbut-3-ynyl)cyclohepten-1-yl]oxysilane
CID 46848361
methyl 2-oxo-6-(4-trimethylsilylbut-3-ynyl)cyclohexane-1-carboxylate
CID 15371731
methyl (2S,4R,11R)-8-methyl-10-oxo-4-(4-trimethylsilylbut-3-ynyl)-9-oxa-1-azatricyclo[5.3.1.04,11]undec-7-ene-2-carboxylate
CID 11175877
methyl (2S,4S,11R)-10-oxo-8-trimethylsilyl-4-(4-trimethylsilylbut-3-ynyl)-9-oxa-1-azatricyclo[5.3.1.04,11]undec-7-ene-2-carboxylate
CID 11154349
2-(2-trimethylsilylethynyl)cyclopentan-1-one
CID 172552152
trimethyl-[4-(oxiran-2-yl)but-1-ynyl]silane
CID 86086765
cis-methyl (1R,2S)-1-ethynyl-3,3-dimethyl-6-oxo-2-(4-trimethylsilylbut-3-ynyl)cyclohexane-1-carboxylate
CID 90243908
diethyl 3,3-dimethyl-2-(4-trimethylsilylbut-3-ynyl)cyclohexane-1,1-dicarboxylate
CID 11143411
3-methyl-3-(2-oxocyclohexyl)cyclohexan-1-one
CID 100969318

Frequently Asked Questions

What is the IUPAC name of cis-(2S,3R)-2-iodo-3-methyl-3-(4-trimethylsilylbut-3-ynyl)cyclohexan-1-one?
The IUPAC name of cis-(2S,3R)-2-iodo-3-methyl-3-(4-trimethylsilylbut-3-ynyl)cyclohexan-1-one (CID 101089142) is cis-(2S,3R)-2-iodo-3-methyl-3-(4-trimethylsilylbut-3-ynyl)cyclohexan-1-one.
What is the SMILES notation for cis-(2S,3R)-2-iodo-3-methyl-3-(4-trimethylsilylbut-3-ynyl)cyclohexan-1-one?
The canonical SMILES for cis-(2S,3R)-2-iodo-3-methyl-3-(4-trimethylsilylbut-3-ynyl)cyclohexan-1-one is C[C@]1(CCC#C[Si](C)(C)C)CCCC(=O)[C@H]1I.
What is the InChIKey of cis-(2S,3R)-2-iodo-3-methyl-3-(4-trimethylsilylbut-3-ynyl)cyclohexan-1-one?
The InChIKey is MFOJGDGFGCXRAN-KGLIPLIRSA-N. The full InChI is InChI=1S/C14H23IOSi/c1-14(9-5-6-11-17(2,3)4)10-7-8-12(16)13(14)15/h13H,5,7-10H2,1-4H3/t13-,14+/m1/s1.
What are the key properties of cis-(2S,3R)-2-iodo-3-methyl-3-(4-trimethylsilylbut-3-ynyl)cyclohexan-1-one?
cis-(2S,3R)-2-iodo-3-methyl-3-(4-trimethylsilylbut-3-ynyl)cyclohexan-1-one has a molecular weight of 362.33 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2S,3R)-2-iodo-3-methyl-3-(4-trimethylsilylbut-3-ynyl)cyclohexan-1-one is sourced from PubChem (CID 101089142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).