(1R,5S,6S)-3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-one

C12H19BrO3Si — CID 10639312

IUPAC(1R,5S,6S)-3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C=C(Br)C(=O)[C@@H]2O[C@H]12
InChIInChI=1S/C12H19BrO3Si/c1-12(2,3)17(4,5)16-8-6-7(13)9(14)11-10(8)15-11/h6,8,10-11H,1-5H3/t8-,10+,11-/m0/s1
InChIKeyITQGPQNYNGNCSN-GDPRMGEGSA-N
MW319.27 g/mol
LogP3.01
Rot. Bonds2

About (1R,5S,6S)-3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-one

(1R,5S,6S)-3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-one (PubChem CID 10639312) has the molecular formula C12H19BrO3Si and a molecular weight of 319.27 g/mol. Its IUPAC name is (1R,5S,6S)-3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-one.

Molecular Properties

Compound Name(1R,5S,6S)-3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
PubChem CID10639312
Molecular FormulaC12H19BrO3Si
Molecular Weight319.27 g/mol
Exact Mass318.03
IUPAC Name(1R,5S,6S)-3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C=C(Br)C(=O)[C@@H]2O[C@H]12
InChIInChI=1S/C12H19BrO3Si/c1-12(2,3)17(4,5)16-8-6-7(13)9(14)11-10(8)15-11/h6,8,10-11H,1-5H3/t8-,10+,11-/m0/s1
InChIKeyITQGPQNYNGNCSN-GDPRMGEGSA-N
XLogP3.01
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.27
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-iodo-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 10642635
(1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 10890036
(1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 11118626
(1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-3-iodo-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 11143073
(1S,5R,6R)-3-bromo-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 11255627
5-[Tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 85186403
5-[Tert-butyl(dimethyl)silyl]oxy-3-iodo-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 85216546
(3aR,7S,7aS)-5-bromo-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-7,7a-dihydro-3aH-1,3-benzodioxol-4-one
CID 10339544
(1R,5R,6S)-3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 10543628
(1R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 10562047
(1S,5R,6R)-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 11470498
(1S,5R,6R)-3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 11771543

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6S)-3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The IUPAC name of (1R,5S,6S)-3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-one (CID 10639312) is (1R,5S,6S)-3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-one.
What is the SMILES notation for (1R,5S,6S)-3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The canonical SMILES for (1R,5S,6S)-3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-one is CC(C)(C)[Si](C)(C)O[C@H]1C=C(Br)C(=O)[C@@H]2O[C@H]12.
What is the InChIKey of (1R,5S,6S)-3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The InChIKey is ITQGPQNYNGNCSN-GDPRMGEGSA-N. The full InChI is InChI=1S/C12H19BrO3Si/c1-12(2,3)17(4,5)16-8-6-7(13)9(14)11-10(8)15-11/h6,8,10-11H,1-5H3/t8-,10+,11-/m0/s1.
What are the key properties of (1R,5S,6S)-3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-one?
(1R,5S,6S)-3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-one has a molecular weight of 319.27 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6S)-3-bromo-5-[tert-butyl(dimethyl)silyl]oxy-7-oxabicyclo[4.1.0]hept-3-en-2-one is sourced from PubChem (CID 10639312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).