(1R,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-6-oxabicyclo[3.2.1]oct-2-en-7-one

C15H26O4Si — CID 58942081

IUPAC(1R,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-6-oxabicyclo[3.2.1]oct-2-en-7-one
SMILESCCO[C@@H]1C=C[C@]2(O[Si](C)(C)C(C)(C)C)C[C@@H]1OC2=O
InChIInChI=1S/C15H26O4Si/c1-7-17-11-8-9-15(10-12(11)18-13(15)16)19-20(5,6)14(2,3)4/h8-9,11-12H,7,10H2,1-6H3/t11-,12+,15+/m1/s1
InChIKeyCJCVGNGNOMXGBU-XUJVJEKNSA-N
MW298.46 g/mol
LogP3.04
Rot. Bonds4

About (1R,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-6-oxabicyclo[3.2.1]oct-2-en-7-one

(1R,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-6-oxabicyclo[3.2.1]oct-2-en-7-one (PubChem CID 58942081) has the molecular formula C15H26O4Si and a molecular weight of 298.46 g/mol. Its IUPAC name is (1R,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-6-oxabicyclo[3.2.1]oct-2-en-7-one.

Molecular Properties

Compound Name(1R,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-6-oxabicyclo[3.2.1]oct-2-en-7-one
PubChem CID58942081
Molecular FormulaC15H26O4Si
Molecular Weight298.46 g/mol
Exact Mass298.16
IUPAC Name(1R,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-6-oxabicyclo[3.2.1]oct-2-en-7-one
SMILESCCO[C@@H]1C=C[C@]2(O[Si](C)(C)C(C)(C)C)C[C@@H]1OC2=O
InChIInChI=1S/C15H26O4Si/c1-7-17-11-8-9-15(10-12(11)18-13(15)16)19-20(5,6)14(2,3)4/h8-9,11-12H,7,10H2,1-6H3/t11-,12+,15+/m1/s1
InChIKeyCJCVGNGNOMXGBU-XUJVJEKNSA-N
XLogP3.04
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.46
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 (1R,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-6-oxabicyclo[3.2.1]oct-2-en-7-one?
The IUPAC name of (1R,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-6-oxabicyclo[3.2.1]oct-2-en-7-one (CID 58942081) is (1R,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-6-oxabicyclo[3.2.1]oct-2-en-7-one.
What is the SMILES notation for (1R,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-6-oxabicyclo[3.2.1]oct-2-en-7-one?
The canonical SMILES for (1R,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-6-oxabicyclo[3.2.1]oct-2-en-7-one is CCO[C@@H]1C=C[C@]2(O[Si](C)(C)C(C)(C)C)C[C@@H]1OC2=O.
What is the InChIKey of (1R,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-6-oxabicyclo[3.2.1]oct-2-en-7-one?
The InChIKey is CJCVGNGNOMXGBU-XUJVJEKNSA-N. The full InChI is InChI=1S/C15H26O4Si/c1-7-17-11-8-9-15(10-12(11)18-13(15)16)19-20(5,6)14(2,3)4/h8-9,11-12H,7,10H2,1-6H3/t11-,12+,15+/m1/s1.
What are the key properties of (1R,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-6-oxabicyclo[3.2.1]oct-2-en-7-one?
(1R,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-6-oxabicyclo[3.2.1]oct-2-en-7-one has a molecular weight of 298.46 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-6-oxabicyclo[3.2.1]oct-2-en-7-one is sourced from PubChem (CID 58942081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).