ethyl (1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-5-oxocyclopentane-1-carboxylate

C16H28O4Si — CID 177256879

IUPACethyl (1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-5-oxocyclopentane-1-carboxylate
SMILESC=C[C@@H]1[C@@H](C(=O)OCC)C(=O)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H28O4Si/c1-8-11-13(20-21(6,7)16(3,4)5)10-12(17)14(11)15(18)19-9-2/h8,11,13-14H,1,9-10H2,2-7H3/t11-,13-,14+/m0/s1
InChIKeyOPFWCFMKGZXIKG-FPMFFAJLSA-N
MW312.48 g/mol
LogP3.33
Rot. Bonds5

About ethyl (1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-5-oxocyclopentane-1-carboxylate

ethyl (1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-5-oxocyclopentane-1-carboxylate (PubChem CID 177256879) has the molecular formula C16H28O4Si and a molecular weight of 312.48 g/mol. Its IUPAC name is ethyl (1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-5-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-5-oxocyclopentane-1-carboxylate
PubChem CID177256879
Molecular FormulaC16H28O4Si
Molecular Weight312.48 g/mol
Exact Mass312.18
IUPAC Nameethyl (1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-5-oxocyclopentane-1-carboxylate
SMILESC=C[C@@H]1[C@@H](C(=O)OCC)C(=O)C[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H28O4Si/c1-8-11-13(20-21(6,7)16(3,4)5)10-12(17)14(11)15(18)19-9-2/h8,11,13-14H,1,9-10H2,2-7H3/t11-,13-,14+/m0/s1
InChIKeyOPFWCFMKGZXIKG-FPMFFAJLSA-N
XLogP3.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-5-oxocyclopentane-1-carboxylate?
The IUPAC name of ethyl (1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-5-oxocyclopentane-1-carboxylate (CID 177256879) is ethyl (1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-5-oxocyclopentane-1-carboxylate.
What is the SMILES notation for ethyl (1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-5-oxocyclopentane-1-carboxylate?
The canonical SMILES for ethyl (1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-5-oxocyclopentane-1-carboxylate is C=C[C@@H]1[C@@H](C(=O)OCC)C(=O)C[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-5-oxocyclopentane-1-carboxylate?
The InChIKey is OPFWCFMKGZXIKG-FPMFFAJLSA-N. The full InChI is InChI=1S/C16H28O4Si/c1-8-11-13(20-21(6,7)16(3,4)5)10-12(17)14(11)15(18)19-9-2/h8,11,13-14H,1,9-10H2,2-7H3/t11-,13-,14+/m0/s1.
What are the key properties of ethyl (1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-5-oxocyclopentane-1-carboxylate?
ethyl (1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-5-oxocyclopentane-1-carboxylate has a molecular weight of 312.48 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-5-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 177256879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).