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

C15H24Cl2O3Si — CID 172628478

IUPAC1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4-dichloro-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCC12C=CC(CO[Si](C)(C)C(C)(C)C)(O1)C(Cl)C(=O)C2Cl
InChIInChI=1S/C15H24Cl2O3Si/c1-13(2,3)21(5,6)19-9-15-8-7-14(4,20-15)11(16)10(18)12(15)17/h7-8,11-12H,9H2,1-6H3
InChIKeyJCQFNMIFUGYDSQ-UHFFFAOYSA-N
MW351.35 g/mol
LogP3.89
Rot. Bonds3

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

1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4-dichloro-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 172628478) has the molecular formula C15H24Cl2O3Si and a molecular weight of 351.35 g/mol. Its IUPAC name is 1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4-dichloro-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4-dichloro-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID172628478
Molecular FormulaC15H24Cl2O3Si
Molecular Weight351.35 g/mol
Exact Mass350.09
IUPAC Name1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4-dichloro-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCC12C=CC(CO[Si](C)(C)C(C)(C)C)(O1)C(Cl)C(=O)C2Cl
InChIInChI=1S/C15H24Cl2O3Si/c1-13(2,3)21(5,6)19-9-15-8-7-14(4,20-15)11(16)10(18)12(15)17/h7-8,11-12H,9H2,1-6H3
InChIKeyJCQFNMIFUGYDSQ-UHFFFAOYSA-N
XLogP3.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

Analyze 1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4-dichloro-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,5-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4-dichloro-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 172628559
4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylpyrrolidin-2-one
CID 153401151
(4S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-propan-2-ylcyclopent-2-en-1-one
CID 14136544
2-(1,3-benzothiazol-6-yl)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 22292619
(3aS,7aR)-3a-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,7a-dimethyl-2,3,4,5-tetrahydroinden-1-one
CID 11130650
tert-butyl-(chloromethoxy)-dimethylsilane
CID 14145745
4-[(3aR,4S,7R,7aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 23395018
tert-butyl-[(4,5-dibromo-8-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraen-1-yl)methoxy]-dimethylsilane
CID 102194821
4-benzyl-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2,5-trimethylmorpholin-3-one
CID 123748311
4-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4-dimethylpyrrolidin-2-one
CID 153401170
tert-butyl-[[(2S,3R)-2-ethyl-3-methyl-3-phenyloxiran-2-yl]methoxy]-dimethylsilane
CID 101364464
4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2,2-dimethyl-1,3-dioxan-5-one
CID 10828234

Frequently Asked Questions

What is the IUPAC name of 1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4-dichloro-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of 1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4-dichloro-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 172628478) is 1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4-dichloro-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for 1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4-dichloro-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for 1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4-dichloro-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is CC12C=CC(CO[Si](C)(C)C(C)(C)C)(O1)C(Cl)C(=O)C2Cl.
What is the InChIKey of 1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4-dichloro-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is JCQFNMIFUGYDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24Cl2O3Si/c1-13(2,3)21(5,6)19-9-15-8-7-14(4,20-15)11(16)10(18)12(15)17/h7-8,11-12H,9H2,1-6H3.
What are the key properties of 1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4-dichloro-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4-dichloro-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 351.35 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4-dichloro-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 172628478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).