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

C18H28Cl2O5Si — CID 11015378

IUPACmethyl 3-[(1R,2S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4-dichloro-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]propanoate
SMILESCOC(=O)CC[C@]12C=C[C@](CO[Si](C)(C)C(C)(C)C)(O1)[C@@H](Cl)C(=O)[C@H]2Cl
InChIInChI=1S/C18H28Cl2O5Si/c1-16(2,3)26(5,6)24-11-18-10-9-17(25-18,8-7-12(21)23-4)14(19)13(22)15(18)20/h9-10,14-15H,7-8,11H2,1-6H3/t14-,15+,17-,18-/m1/s1
InChIKeyAQZPAQBQBPBQMU-CYGHRXIMSA-N
MW423.41 g/mol
LogP3.82
Rot. Bonds6

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

methyl 3-[(1R,2S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4-dichloro-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]propanoate (PubChem CID 11015378) has the molecular formula C18H28Cl2O5Si and a molecular weight of 423.41 g/mol. Its IUPAC name is methyl 3-[(1R,2S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4-dichloro-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(1R,2S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4-dichloro-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]propanoate
PubChem CID11015378
Molecular FormulaC18H28Cl2O5Si
Molecular Weight423.41 g/mol
Exact Mass422.11
IUPAC Namemethyl 3-[(1R,2S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4-dichloro-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]propanoate
SMILESCOC(=O)CC[C@]12C=C[C@](CO[Si](C)(C)C(C)(C)C)(O1)[C@@H](Cl)C(=O)[C@H]2Cl
InChIInChI=1S/C18H28Cl2O5Si/c1-16(2,3)26(5,6)24-11-18-10-9-17(25-18,8-7-12(21)23-4)14(19)13(22)15(18)20/h9-10,14-15H,7-8,11H2,1-6H3/t14-,15+,17-,18-/m1/s1
InChIKeyAQZPAQBQBPBQMU-CYGHRXIMSA-N
XLogP3.82
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.41
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 methyl 3-[(1R,2S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4-dichloro-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1R,2S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4-dichloro-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]propanoate?
The IUPAC name of methyl 3-[(1R,2S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4-dichloro-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]propanoate (CID 11015378) is methyl 3-[(1R,2S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4-dichloro-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]propanoate.
What is the SMILES notation for methyl 3-[(1R,2S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4-dichloro-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]propanoate?
The canonical SMILES for methyl 3-[(1R,2S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4-dichloro-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]propanoate is COC(=O)CC[C@]12C=C[C@](CO[Si](C)(C)C(C)(C)C)(O1)[C@@H](Cl)C(=O)[C@H]2Cl.
What is the InChIKey of methyl 3-[(1R,2S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4-dichloro-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]propanoate?
The InChIKey is AQZPAQBQBPBQMU-CYGHRXIMSA-N. The full InChI is InChI=1S/C18H28Cl2O5Si/c1-16(2,3)26(5,6)24-11-18-10-9-17(25-18,8-7-12(21)23-4)14(19)13(22)15(18)20/h9-10,14-15H,7-8,11H2,1-6H3/t14-,15+,17-,18-/m1/s1.
What are the key properties of methyl 3-[(1R,2S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4-dichloro-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]propanoate?
methyl 3-[(1R,2S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4-dichloro-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]propanoate has a molecular weight of 423.41 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1R,2S,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,4-dichloro-3-oxo-8-oxabicyclo[3.2.1]oct-6-en-1-yl]propanoate is sourced from PubChem (CID 11015378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).