cis-(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3,3-dimethylbut-1-ynyl)cyclopentan-1-one

C17H30O2Si — CID 134906204

IUPACcis-(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3,3-dimethylbut-1-ynyl)cyclopentan-1-one
SMILESCC(C)(C)C#C[C@@H]1CC(=O)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H30O2Si/c1-16(2,3)10-9-13-11-14(18)12-15(13)19-20(7,8)17(4,5)6/h13,15H,11-12H2,1-8H3/t13-,15-/m1/s1
InChIKeyWJKNKXWHSIKWBF-UKRRQHHQSA-N
MW294.51 g/mol
LogP4.41
Rot. Bonds2

About cis-(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3,3-dimethylbut-1-ynyl)cyclopentan-1-one

cis-(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3,3-dimethylbut-1-ynyl)cyclopentan-1-one (PubChem CID 134906204) has the molecular formula C17H30O2Si and a molecular weight of 294.51 g/mol. Its IUPAC name is cis-(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3,3-dimethylbut-1-ynyl)cyclopentan-1-one.

Molecular Properties

Compound Namecis-(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3,3-dimethylbut-1-ynyl)cyclopentan-1-one
PubChem CID134906204
Molecular FormulaC17H30O2Si
Molecular Weight294.51 g/mol
Exact Mass294.20
IUPAC Namecis-(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3,3-dimethylbut-1-ynyl)cyclopentan-1-one
SMILESCC(C)(C)C#C[C@@H]1CC(=O)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H30O2Si/c1-16(2,3)10-9-13-11-14(18)12-15(13)19-20(7,8)17(4,5)6/h13,15H,11-12H2,1-8H3/t13-,15-/m1/s1
InChIKeyWJKNKXWHSIKWBF-UKRRQHHQSA-N
XLogP4.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.51
LogP ≤ 54.41
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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Frequently Asked Questions

What is the IUPAC name of cis-(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3,3-dimethylbut-1-ynyl)cyclopentan-1-one?
The IUPAC name of cis-(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3,3-dimethylbut-1-ynyl)cyclopentan-1-one (CID 134906204) is cis-(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3,3-dimethylbut-1-ynyl)cyclopentan-1-one.
What is the SMILES notation for cis-(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3,3-dimethylbut-1-ynyl)cyclopentan-1-one?
The canonical SMILES for cis-(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3,3-dimethylbut-1-ynyl)cyclopentan-1-one is CC(C)(C)C#C[C@@H]1CC(=O)C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of cis-(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3,3-dimethylbut-1-ynyl)cyclopentan-1-one?
The InChIKey is WJKNKXWHSIKWBF-UKRRQHHQSA-N. The full InChI is InChI=1S/C17H30O2Si/c1-16(2,3)10-9-13-11-14(18)12-15(13)19-20(7,8)17(4,5)6/h13,15H,11-12H2,1-8H3/t13-,15-/m1/s1.
What are the key properties of cis-(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3,3-dimethylbut-1-ynyl)cyclopentan-1-one?
cis-(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3,3-dimethylbut-1-ynyl)cyclopentan-1-one has a molecular weight of 294.51 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(3,3-dimethylbut-1-ynyl)cyclopentan-1-one is sourced from PubChem (CID 134906204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).