cis-(2S,3S)-2-but-3-enyl-3-hydroxy-2-(2-trimethylsilylethynyl)cyclopentan-1-one

C14H22O2Si — CID 102255717

IUPACcis-(2S,3S)-2-but-3-enyl-3-hydroxy-2-(2-trimethylsilylethynyl)cyclopentan-1-one
SMILESC=CCC[C@@]1(C#C[Si](C)(C)C)C(=O)CC[C@@H]1O
InChIInChI=1S/C14H22O2Si/c1-5-6-9-14(10-11-17(2,3)4)12(15)7-8-13(14)16/h5,12,15H,1,6-9H2,2-4H3/t12-,14-/m0/s1
InChIKeyOXMZJSUMGGMTNK-JSGCOSHPSA-N
MW250.41 g/mol
LogP2.54
Rot. Bonds3

About cis-(2S,3S)-2-but-3-enyl-3-hydroxy-2-(2-trimethylsilylethynyl)cyclopentan-1-one

cis-(2S,3S)-2-but-3-enyl-3-hydroxy-2-(2-trimethylsilylethynyl)cyclopentan-1-one (PubChem CID 102255717) has the molecular formula C14H22O2Si and a molecular weight of 250.41 g/mol. Its IUPAC name is cis-(2S,3S)-2-but-3-enyl-3-hydroxy-2-(2-trimethylsilylethynyl)cyclopentan-1-one.

Molecular Properties

Compound Namecis-(2S,3S)-2-but-3-enyl-3-hydroxy-2-(2-trimethylsilylethynyl)cyclopentan-1-one
PubChem CID102255717
Molecular FormulaC14H22O2Si
Molecular Weight250.41 g/mol
Exact Mass250.14
IUPAC Namecis-(2S,3S)-2-but-3-enyl-3-hydroxy-2-(2-trimethylsilylethynyl)cyclopentan-1-one
SMILESC=CCC[C@@]1(C#C[Si](C)(C)C)C(=O)CC[C@@H]1O
InChIInChI=1S/C14H22O2Si/c1-5-6-9-14(10-11-17(2,3)4)12(15)7-8-13(14)16/h5,12,15H,1,6-9H2,2-4H3/t12-,14-/m0/s1
InChIKeyOXMZJSUMGGMTNK-JSGCOSHPSA-N
XLogP2.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(2S,3S)-2-but-3-enyl-3-hydroxy-2-(2-trimethylsilylethynyl)cyclopentan-1-one?
The IUPAC name of cis-(2S,3S)-2-but-3-enyl-3-hydroxy-2-(2-trimethylsilylethynyl)cyclopentan-1-one (CID 102255717) is cis-(2S,3S)-2-but-3-enyl-3-hydroxy-2-(2-trimethylsilylethynyl)cyclopentan-1-one.
What is the SMILES notation for cis-(2S,3S)-2-but-3-enyl-3-hydroxy-2-(2-trimethylsilylethynyl)cyclopentan-1-one?
The canonical SMILES for cis-(2S,3S)-2-but-3-enyl-3-hydroxy-2-(2-trimethylsilylethynyl)cyclopentan-1-one is C=CCC[C@@]1(C#C[Si](C)(C)C)C(=O)CC[C@@H]1O.
What is the InChIKey of cis-(2S,3S)-2-but-3-enyl-3-hydroxy-2-(2-trimethylsilylethynyl)cyclopentan-1-one?
The InChIKey is OXMZJSUMGGMTNK-JSGCOSHPSA-N. The full InChI is InChI=1S/C14H22O2Si/c1-5-6-9-14(10-11-17(2,3)4)12(15)7-8-13(14)16/h5,12,15H,1,6-9H2,2-4H3/t12-,14-/m0/s1.
What are the key properties of cis-(2S,3S)-2-but-3-enyl-3-hydroxy-2-(2-trimethylsilylethynyl)cyclopentan-1-one?
cis-(2S,3S)-2-but-3-enyl-3-hydroxy-2-(2-trimethylsilylethynyl)cyclopentan-1-one has a molecular weight of 250.41 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2S,3S)-2-but-3-enyl-3-hydroxy-2-(2-trimethylsilylethynyl)cyclopentan-1-one is sourced from PubChem (CID 102255717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).