(1S,5R,6R)-3-bromo-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-one

C12H19BrO3Si — CID 11255627

IUPAC(1S,5R,6R)-3-bromo-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESCC[Si](CC)(CC)O[C@@H]1C=C(Br)C(=O)[C@H]2O[C@H]21
InChIInChI=1S/C12H19BrO3Si/c1-4-17(5-2,6-3)16-9-7-8(13)10(14)12-11(9)15-12/h7,9,11-12H,4-6H2,1-3H3/t9-,11+,12-/m1/s1
InChIKeySHCQCGJPIMWMQU-ADEWGFFLSA-N
MW319.27 g/mol
LogP3.01
Rot. Bonds5

About (1S,5R,6R)-3-bromo-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-one

(1S,5R,6R)-3-bromo-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-one (PubChem CID 11255627) has the molecular formula C12H19BrO3Si and a molecular weight of 319.27 g/mol. Its IUPAC name is (1S,5R,6R)-3-bromo-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-one.

Molecular Properties

Compound Name(1S,5R,6R)-3-bromo-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
PubChem CID11255627
Molecular FormulaC12H19BrO3Si
Molecular Weight319.27 g/mol
Exact Mass318.03
IUPAC Name(1S,5R,6R)-3-bromo-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESCC[Si](CC)(CC)O[C@@H]1C=C(Br)C(=O)[C@H]2O[C@H]21
InChIInChI=1S/C12H19BrO3Si/c1-4-17(5-2,6-3)16-9-7-8(13)10(14)12-11(9)15-12/h7,9,11-12H,4-6H2,1-3H3/t9-,11+,12-/m1/s1
InChIKeySHCQCGJPIMWMQU-ADEWGFFLSA-N
XLogP3.01
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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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Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R)-3-bromo-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The IUPAC name of (1S,5R,6R)-3-bromo-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-one (CID 11255627) is (1S,5R,6R)-3-bromo-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-one.
What is the SMILES notation for (1S,5R,6R)-3-bromo-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The canonical SMILES for (1S,5R,6R)-3-bromo-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-one is CC[Si](CC)(CC)O[C@@H]1C=C(Br)C(=O)[C@H]2O[C@H]21.
What is the InChIKey of (1S,5R,6R)-3-bromo-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The InChIKey is SHCQCGJPIMWMQU-ADEWGFFLSA-N. The full InChI is InChI=1S/C12H19BrO3Si/c1-4-17(5-2,6-3)16-9-7-8(13)10(14)12-11(9)15-12/h7,9,11-12H,4-6H2,1-3H3/t9-,11+,12-/m1/s1.
What are the key properties of (1S,5R,6R)-3-bromo-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-one?
(1S,5R,6R)-3-bromo-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-one has a molecular weight of 319.27 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R)-3-bromo-5-triethylsilyloxy-7-oxabicyclo[4.1.0]hept-3-en-2-one is sourced from PubChem (CID 11255627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).