(1S,4R,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-ethenyl-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one

C18H32O3Si — CID 11834316

IUPAC(1S,4R,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-ethenyl-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one
SMILESC=C[C@]12OC(=O)[C@H](CCO[Si](C)(C)C(C)(C)C)[C@H]1CC2(C)C
InChIInChI=1S/C18H32O3Si/c1-9-18-14(12-17(18,5)6)13(15(19)21-18)10-11-20-22(7,8)16(2,3)4/h9,13-14H,1,10-12H2,2-8H3/t13-,14-,18+/m1/s1
InChIKeyXDVWPDFTOQMYCL-LBTNJELSSA-N
MW324.54 g/mol
LogP4.54
Rot. Bonds5

About (1S,4R,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-ethenyl-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one

(1S,4R,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-ethenyl-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one (PubChem CID 11834316) has the molecular formula C18H32O3Si and a molecular weight of 324.54 g/mol. Its IUPAC name is (1S,4R,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-ethenyl-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one.

Molecular Properties

Compound Name(1S,4R,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-ethenyl-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one
PubChem CID11834316
Molecular FormulaC18H32O3Si
Molecular Weight324.54 g/mol
Exact Mass324.21
IUPAC Name(1S,4R,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-ethenyl-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one
SMILESC=C[C@]12OC(=O)[C@H](CCO[Si](C)(C)C(C)(C)C)[C@H]1CC2(C)C
InChIInChI=1S/C18H32O3Si/c1-9-18-14(12-17(18,5)6)13(15(19)21-18)10-11-20-22(7,8)16(2,3)4/h9,13-14H,1,10-12H2,2-8H3/t13-,14-,18+/m1/s1
InChIKeyXDVWPDFTOQMYCL-LBTNJELSSA-N
XLogP4.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.54
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (1S,4R,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-ethenyl-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one?
The IUPAC name of (1S,4R,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-ethenyl-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one (CID 11834316) is (1S,4R,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-ethenyl-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one.
What is the SMILES notation for (1S,4R,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-ethenyl-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one?
The canonical SMILES for (1S,4R,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-ethenyl-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one is C=C[C@]12OC(=O)[C@H](CCO[Si](C)(C)C(C)(C)C)[C@H]1CC2(C)C.
What is the InChIKey of (1S,4R,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-ethenyl-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one?
The InChIKey is XDVWPDFTOQMYCL-LBTNJELSSA-N. The full InChI is InChI=1S/C18H32O3Si/c1-9-18-14(12-17(18,5)6)13(15(19)21-18)10-11-20-22(7,8)16(2,3)4/h9,13-14H,1,10-12H2,2-8H3/t13-,14-,18+/m1/s1.
What are the key properties of (1S,4R,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-ethenyl-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one?
(1S,4R,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-ethenyl-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one has a molecular weight of 324.54 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5R)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1-ethenyl-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one is sourced from PubChem (CID 11834316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).