(1R,4S,8S)-6-bromo-8-butyl-2-oxabicyclo[2.2.2]oct-5-en-3-one

C11H15BrO2 — CID 134911130

IUPAC(1R,4S,8S)-6-bromo-8-butyl-2-oxabicyclo[2.2.2]oct-5-en-3-one
SMILESCCCC[C@H]1C[C@H]2OC(=O)[C@@H]1C=C2Br
InChIInChI=1S/C11H15BrO2/c1-2-3-4-7-5-10-9(12)6-8(7)11(13)14-10/h6-8,10H,2-5H2,1H3/t7-,8+,10+/m0/s1
InChIKeyKTXTTZSDMHQPLR-QXFUBDJGSA-N
MW259.14 g/mol
LogP3.02
Rot. Bonds3

About (1R,4S,8S)-6-bromo-8-butyl-2-oxabicyclo[2.2.2]oct-5-en-3-one

(1R,4S,8S)-6-bromo-8-butyl-2-oxabicyclo[2.2.2]oct-5-en-3-one (PubChem CID 134911130) has the molecular formula C11H15BrO2 and a molecular weight of 259.14 g/mol. Its IUPAC name is (1R,4S,8S)-6-bromo-8-butyl-2-oxabicyclo[2.2.2]oct-5-en-3-one.

Molecular Properties

Compound Name(1R,4S,8S)-6-bromo-8-butyl-2-oxabicyclo[2.2.2]oct-5-en-3-one
PubChem CID134911130
Molecular FormulaC11H15BrO2
Molecular Weight259.14 g/mol
Exact Mass258.03
IUPAC Name(1R,4S,8S)-6-bromo-8-butyl-2-oxabicyclo[2.2.2]oct-5-en-3-one
SMILESCCCC[C@H]1C[C@H]2OC(=O)[C@@H]1C=C2Br
InChIInChI=1S/C11H15BrO2/c1-2-3-4-7-5-10-9(12)6-8(7)11(13)14-10/h6-8,10H,2-5H2,1H3/t7-,8+,10+/m0/s1
InChIKeyKTXTTZSDMHQPLR-QXFUBDJGSA-N
XLogP3.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.14
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,8S)-6-bromo-8-butyl-2-oxabicyclo[2.2.2]oct-5-en-3-one?
The IUPAC name of (1R,4S,8S)-6-bromo-8-butyl-2-oxabicyclo[2.2.2]oct-5-en-3-one (CID 134911130) is (1R,4S,8S)-6-bromo-8-butyl-2-oxabicyclo[2.2.2]oct-5-en-3-one.
What is the SMILES notation for (1R,4S,8S)-6-bromo-8-butyl-2-oxabicyclo[2.2.2]oct-5-en-3-one?
The canonical SMILES for (1R,4S,8S)-6-bromo-8-butyl-2-oxabicyclo[2.2.2]oct-5-en-3-one is CCCC[C@H]1C[C@H]2OC(=O)[C@@H]1C=C2Br.
What is the InChIKey of (1R,4S,8S)-6-bromo-8-butyl-2-oxabicyclo[2.2.2]oct-5-en-3-one?
The InChIKey is KTXTTZSDMHQPLR-QXFUBDJGSA-N. The full InChI is InChI=1S/C11H15BrO2/c1-2-3-4-7-5-10-9(12)6-8(7)11(13)14-10/h6-8,10H,2-5H2,1H3/t7-,8+,10+/m0/s1.
What are the key properties of (1R,4S,8S)-6-bromo-8-butyl-2-oxabicyclo[2.2.2]oct-5-en-3-one?
(1R,4S,8S)-6-bromo-8-butyl-2-oxabicyclo[2.2.2]oct-5-en-3-one has a molecular weight of 259.14 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,8S)-6-bromo-8-butyl-2-oxabicyclo[2.2.2]oct-5-en-3-one is sourced from PubChem (CID 134911130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).