1,5-bis[[tert-butyl(dimethyl)silyl]oxy-dideuteriomethyl]-8-oxabicyclo[3.2.1]oct-6-en-3-one

C21H40O4Si2 — CID 172628630

IUPAC1,5-bis[[tert-butyl(dimethyl)silyl]oxy-dideuteriomethyl]-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILES[2H]C([2H])(O[Si](C)(C)C(C)(C)C)C12C=CC(C([2H])([2H])O[Si](C)(C)C(C)(C)C)(CC(=O)C1)O2
InChIInChI=1S/C21H40O4Si2/c1-18(2,3)26(7,8)23-15-20-11-12-21(25-20,14-17(22)13-20)16-24-27(9,10)19(4,5)6/h11-12H,13-16H2,1-10H3/i15D2,16D2
InChIKeyFIUWXGTVMJBEAF-ONNKGWAKSA-N
MW416.74 g/mol
LogP5.46
Rot. Bonds6

About 1,5-bis[[tert-butyl(dimethyl)silyl]oxy-dideuteriomethyl]-8-oxabicyclo[3.2.1]oct-6-en-3-one

1,5-bis[[tert-butyl(dimethyl)silyl]oxy-dideuteriomethyl]-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 172628630) has the molecular formula C21H40O4Si2 and a molecular weight of 416.74 g/mol. Its IUPAC name is 1,5-bis[[tert-butyl(dimethyl)silyl]oxy-dideuteriomethyl]-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name1,5-bis[[tert-butyl(dimethyl)silyl]oxy-dideuteriomethyl]-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID172628630
Molecular FormulaC21H40O4Si2
Molecular Weight416.74 g/mol
Exact Mass416.27
IUPAC Name1,5-bis[[tert-butyl(dimethyl)silyl]oxy-dideuteriomethyl]-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILES[2H]C([2H])(O[Si](C)(C)C(C)(C)C)C12C=CC(C([2H])([2H])O[Si](C)(C)C(C)(C)C)(CC(=O)C1)O2
InChIInChI=1S/C21H40O4Si2/c1-18(2,3)26(7,8)23-15-20-11-12-21(25-20,14-17(22)13-20)16-24-27(9,10)19(4,5)6/h11-12H,13-16H2,1-10H3/i15D2,16D2
InChIKeyFIUWXGTVMJBEAF-ONNKGWAKSA-N
XLogP5.46
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.74
LogP ≤ 55.46
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 1,5-bis[[tert-butyl(dimethyl)silyl]oxy-dideuteriomethyl]-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of 1,5-bis[[tert-butyl(dimethyl)silyl]oxy-dideuteriomethyl]-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 172628630) is 1,5-bis[[tert-butyl(dimethyl)silyl]oxy-dideuteriomethyl]-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for 1,5-bis[[tert-butyl(dimethyl)silyl]oxy-dideuteriomethyl]-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for 1,5-bis[[tert-butyl(dimethyl)silyl]oxy-dideuteriomethyl]-8-oxabicyclo[3.2.1]oct-6-en-3-one is [2H]C([2H])(O[Si](C)(C)C(C)(C)C)C12C=CC(C([2H])([2H])O[Si](C)(C)C(C)(C)C)(CC(=O)C1)O2.
What is the InChIKey of 1,5-bis[[tert-butyl(dimethyl)silyl]oxy-dideuteriomethyl]-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is FIUWXGTVMJBEAF-ONNKGWAKSA-N. The full InChI is InChI=1S/C21H40O4Si2/c1-18(2,3)26(7,8)23-15-20-11-12-21(25-20,14-17(22)13-20)16-24-27(9,10)19(4,5)6/h11-12H,13-16H2,1-10H3/i15D2,16D2.
What are the key properties of 1,5-bis[[tert-butyl(dimethyl)silyl]oxy-dideuteriomethyl]-8-oxabicyclo[3.2.1]oct-6-en-3-one?
1,5-bis[[tert-butyl(dimethyl)silyl]oxy-dideuteriomethyl]-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 416.74 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis[[tert-butyl(dimethyl)silyl]oxy-dideuteriomethyl]-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 172628630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).