methyl (1R,4S,5S)-3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate

C14H23BrO4Si — CID 156771632

IUPACmethyl (1R,4S,5S)-3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(Br)[C@H]2O[C@@H]1C[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H23BrO4Si/c1-14(2,3)20(5,6)19-9-7-8-10(13(16)17-4)11(15)12(9)18-8/h8-9,12H,7H2,1-6H3/t8-,9+,12+/m1/s1
InChIKeyPZCCKRRSUWRGOP-PTRXPTGYSA-N
MW363.32 g/mol
LogP3.37
Rot. Bonds3

About methyl (1R,4S,5S)-3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate

methyl (1R,4S,5S)-3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate (PubChem CID 156771632) has the molecular formula C14H23BrO4Si and a molecular weight of 363.32 g/mol. Its IUPAC name is methyl (1R,4S,5S)-3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4S,5S)-3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate
PubChem CID156771632
Molecular FormulaC14H23BrO4Si
Molecular Weight363.32 g/mol
Exact Mass362.05
IUPAC Namemethyl (1R,4S,5S)-3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate
SMILESCOC(=O)C1=C(Br)[C@H]2O[C@@H]1C[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H23BrO4Si/c1-14(2,3)20(5,6)19-9-7-8-10(13(16)17-4)11(15)12(9)18-8/h8-9,12H,7H2,1-6H3/t8-,9+,12+/m1/s1
InChIKeyPZCCKRRSUWRGOP-PTRXPTGYSA-N
XLogP3.37
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.32
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,4S,5S)-3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate?
The IUPAC name of methyl (1R,4S,5S)-3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate (CID 156771632) is methyl (1R,4S,5S)-3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1R,4S,5S)-3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate?
The canonical SMILES for methyl (1R,4S,5S)-3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate is COC(=O)C1=C(Br)[C@H]2O[C@@H]1C[C@@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (1R,4S,5S)-3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate?
The InChIKey is PZCCKRRSUWRGOP-PTRXPTGYSA-N. The full InChI is InChI=1S/C14H23BrO4Si/c1-14(2,3)20(5,6)19-9-7-8-10(13(16)17-4)11(15)12(9)18-8/h8-9,12H,7H2,1-6H3/t8-,9+,12+/m1/s1.
What are the key properties of methyl (1R,4S,5S)-3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate?
methyl (1R,4S,5S)-3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate has a molecular weight of 363.32 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4S,5S)-3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxylate is sourced from PubChem (CID 156771632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).