1,5-bis[[tert-butyl(dimethyl)silyl]oxy-dideuteriomethyl]-2,4-dichloro-8-oxabicyclo[3.2.1]oct-6-en-3-one

C21H38Cl2O4Si2 — CID 172628461

IUPAC1,5-bis[[tert-butyl(dimethyl)silyl]oxy-dideuteriomethyl]-2,4-dichloro-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)(O1)C(Cl)C(=O)C2Cl
InChIInChI=1S/C21H38Cl2O4Si2/c1-18(2,3)28(7,8)25-13-20-11-12-21(27-20,17(23)15(24)16(20)22)14-26-29(9,10)19(4,5)6/h11-12,16-17H,13-14H2,1-10H3/i13D2,14D2
InChIKeyFXWGDGBPVYRRTH-RYIWKTDQSA-N
MW485.63 g/mol
LogP5.89
Rot. Bonds6

About 1,5-bis[[tert-butyl(dimethyl)silyl]oxy-dideuteriomethyl]-2,4-dichloro-8-oxabicyclo[3.2.1]oct-6-en-3-one

1,5-bis[[tert-butyl(dimethyl)silyl]oxy-dideuteriomethyl]-2,4-dichloro-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 172628461) has the molecular formula C21H38Cl2O4Si2 and a molecular weight of 485.63 g/mol. Its IUPAC name is 1,5-bis[[tert-butyl(dimethyl)silyl]oxy-dideuteriomethyl]-2,4-dichloro-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name1,5-bis[[tert-butyl(dimethyl)silyl]oxy-dideuteriomethyl]-2,4-dichloro-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID172628461
Molecular FormulaC21H38Cl2O4Si2
Molecular Weight485.63 g/mol
Exact Mass484.19
IUPAC Name1,5-bis[[tert-butyl(dimethyl)silyl]oxy-dideuteriomethyl]-2,4-dichloro-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)(O1)C(Cl)C(=O)C2Cl
InChIInChI=1S/C21H38Cl2O4Si2/c1-18(2,3)28(7,8)25-13-20-11-12-21(27-20,17(23)15(24)16(20)22)14-26-29(9,10)19(4,5)6/h11-12,16-17H,13-14H2,1-10H3/i13D2,14D2
InChIKeyFXWGDGBPVYRRTH-RYIWKTDQSA-N
XLogP5.89
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.63
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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 1,5-bis[[tert-butyl(dimethyl)silyl]oxy-dideuteriomethyl]-2,4-dichloro-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of 1,5-bis[[tert-butyl(dimethyl)silyl]oxy-dideuteriomethyl]-2,4-dichloro-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 172628461) is 1,5-bis[[tert-butyl(dimethyl)silyl]oxy-dideuteriomethyl]-2,4-dichloro-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]-2,4-dichloro-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for 1,5-bis[[tert-butyl(dimethyl)silyl]oxy-dideuteriomethyl]-2,4-dichloro-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)(O1)C(Cl)C(=O)C2Cl.
What is the InChIKey of 1,5-bis[[tert-butyl(dimethyl)silyl]oxy-dideuteriomethyl]-2,4-dichloro-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is FXWGDGBPVYRRTH-RYIWKTDQSA-N. The full InChI is InChI=1S/C21H38Cl2O4Si2/c1-18(2,3)28(7,8)25-13-20-11-12-21(27-20,17(23)15(24)16(20)22)14-26-29(9,10)19(4,5)6/h11-12,16-17H,13-14H2,1-10H3/i13D2,14D2.
What are the key properties of 1,5-bis[[tert-butyl(dimethyl)silyl]oxy-dideuteriomethyl]-2,4-dichloro-8-oxabicyclo[3.2.1]oct-6-en-3-one?
1,5-bis[[tert-butyl(dimethyl)silyl]oxy-dideuteriomethyl]-2,4-dichloro-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 485.63 g/mol, XLogP of 5.89, 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]-2,4-dichloro-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 172628461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).