trans-(2R,7R)-2-[tert-butyl(dimethyl)silyl]-7-iodocycloheptan-1-one

C13H25IOSi — CID 15355398

IUPACtrans-(2R,7R)-2-[tert-butyl(dimethyl)silyl]-7-iodocycloheptan-1-one
SMILESCC(C)(C)[Si](C)(C)[C@@H]1CCCC[C@@H](I)C1=O
InChIInChI=1S/C13H25IOSi/c1-13(2,3)16(4,5)11-9-7-6-8-10(14)12(11)15/h10-11H,6-9H2,1-5H3/t10-,11-/m1/s1
InChIKeyLQJRUGNNRJMAFY-GHMZBOCLSA-N
MW352.33 g/mol
LogP4.81
Rot. Bonds1

About trans-(2R,7R)-2-[tert-butyl(dimethyl)silyl]-7-iodocycloheptan-1-one

trans-(2R,7R)-2-[tert-butyl(dimethyl)silyl]-7-iodocycloheptan-1-one (PubChem CID 15355398) has the molecular formula C13H25IOSi and a molecular weight of 352.33 g/mol. Its IUPAC name is trans-(2R,7R)-2-[tert-butyl(dimethyl)silyl]-7-iodocycloheptan-1-one.

Molecular Properties

Compound Nametrans-(2R,7R)-2-[tert-butyl(dimethyl)silyl]-7-iodocycloheptan-1-one
PubChem CID15355398
Molecular FormulaC13H25IOSi
Molecular Weight352.33 g/mol
Exact Mass352.07
IUPAC Nametrans-(2R,7R)-2-[tert-butyl(dimethyl)silyl]-7-iodocycloheptan-1-one
SMILESCC(C)(C)[Si](C)(C)[C@@H]1CCCC[C@@H](I)C1=O
InChIInChI=1S/C13H25IOSi/c1-13(2,3)16(4,5)11-9-7-6-8-10(14)12(11)15/h10-11H,6-9H2,1-5H3/t10-,11-/m1/s1
InChIKeyLQJRUGNNRJMAFY-GHMZBOCLSA-N
XLogP4.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.33
LogP ≤ 54.81
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'}

Analyze trans-(2R,7R)-2-[tert-butyl(dimethyl)silyl]-7-iodocycloheptan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

trans-(2R,7R)-2-[tert-butyl(dimethyl)silyl]-7-fluorocycloheptan-1-one
CID 11746886
cis-(2R,7S)-2-[tert-butyl(dimethyl)silyl]-7-fluorocycloheptan-1-one
CID 15339852
(2R)-2-[tert-butyl(dimethyl)silyl]cycloheptan-1-one
CID 10878880
(3S,5S)-3-[tert-butyl(dimethyl)silyl]-5-iodooctan-4-one
CID 11760361
(3R,5R)-3-[tert-butyl(dimethyl)silyl]-5-iodoheptan-4-one
CID 100982662
(4R,6R)-4-[tert-butyl(dimethyl)silyl]-6-iodononan-5-one
CID 100982664
1-[Tert-butyl(dimethyl)silyl]-2-iodooctan-1-one
CID 11035980
3-Trimethylsilylcycloheptan-1-one
CID 12768536
4-Trimethylsilylcycloheptan-1-one
CID 12768537
(3S,5S)-3-[tert-butyl(dimethyl)silyl]-5-iodoheptan-4-one
CID 100982661
(4S,6S)-4-[tert-butyl(dimethyl)silyl]-6-iodononan-5-one
CID 100982663
(3R,5R)-3-[tert-butyl(dimethyl)silyl]-5-iodooctan-4-one
CID 100982665

Frequently Asked Questions

What is the IUPAC name of trans-(2R,7R)-2-[tert-butyl(dimethyl)silyl]-7-iodocycloheptan-1-one?
The IUPAC name of trans-(2R,7R)-2-[tert-butyl(dimethyl)silyl]-7-iodocycloheptan-1-one (CID 15355398) is trans-(2R,7R)-2-[tert-butyl(dimethyl)silyl]-7-iodocycloheptan-1-one.
What is the SMILES notation for trans-(2R,7R)-2-[tert-butyl(dimethyl)silyl]-7-iodocycloheptan-1-one?
The canonical SMILES for trans-(2R,7R)-2-[tert-butyl(dimethyl)silyl]-7-iodocycloheptan-1-one is CC(C)(C)[Si](C)(C)[C@@H]1CCCC[C@@H](I)C1=O.
What is the InChIKey of trans-(2R,7R)-2-[tert-butyl(dimethyl)silyl]-7-iodocycloheptan-1-one?
The InChIKey is LQJRUGNNRJMAFY-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H25IOSi/c1-13(2,3)16(4,5)11-9-7-6-8-10(14)12(11)15/h10-11H,6-9H2,1-5H3/t10-,11-/m1/s1.
What are the key properties of trans-(2R,7R)-2-[tert-butyl(dimethyl)silyl]-7-iodocycloheptan-1-one?
trans-(2R,7R)-2-[tert-butyl(dimethyl)silyl]-7-iodocycloheptan-1-one has a molecular weight of 352.33 g/mol, XLogP of 4.81, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,7R)-2-[tert-butyl(dimethyl)silyl]-7-iodocycloheptan-1-one is sourced from PubChem (CID 15355398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).