(1R,5S)-2,4-dichloro-1,5-diethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one

C11H14Cl2O2 — CID 172628458

IUPAC(1R,5S)-2,4-dichloro-1,5-diethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCC[C@@]12C=C[C@@](CC)(O1)C(Cl)C(=O)C2Cl
InChIInChI=1S/C11H14Cl2O2/c1-3-10-5-6-11(4-2,15-10)9(13)7(14)8(10)12/h5-6,8-9H,3-4H2,1-2H3/t8?,9?,10-,11+
InChIKeyILYFCEFDRTYXDI-HWACXVBKSA-N
MW249.14 g/mol
LogP2.67
Rot. Bonds2

About (1R,5S)-2,4-dichloro-1,5-diethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one

(1R,5S)-2,4-dichloro-1,5-diethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 172628458) has the molecular formula C11H14Cl2O2 and a molecular weight of 249.14 g/mol. Its IUPAC name is (1R,5S)-2,4-dichloro-1,5-diethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1R,5S)-2,4-dichloro-1,5-diethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID172628458
Molecular FormulaC11H14Cl2O2
Molecular Weight249.14 g/mol
Exact Mass248.04
IUPAC Name(1R,5S)-2,4-dichloro-1,5-diethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCC[C@@]12C=C[C@@](CC)(O1)C(Cl)C(=O)C2Cl
InChIInChI=1S/C11H14Cl2O2/c1-3-10-5-6-11(4-2,15-10)9(13)7(14)8(10)12/h5-6,8-9H,3-4H2,1-2H3/t8?,9?,10-,11+
InChIKeyILYFCEFDRTYXDI-HWACXVBKSA-N
XLogP2.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.14
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-2,4-dichloro-1,5-diethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1R,5S)-2,4-dichloro-1,5-diethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 172628458) is (1R,5S)-2,4-dichloro-1,5-diethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1R,5S)-2,4-dichloro-1,5-diethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1R,5S)-2,4-dichloro-1,5-diethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is CC[C@@]12C=C[C@@](CC)(O1)C(Cl)C(=O)C2Cl.
What is the InChIKey of (1R,5S)-2,4-dichloro-1,5-diethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is ILYFCEFDRTYXDI-HWACXVBKSA-N. The full InChI is InChI=1S/C11H14Cl2O2/c1-3-10-5-6-11(4-2,15-10)9(13)7(14)8(10)12/h5-6,8-9H,3-4H2,1-2H3/t8?,9?,10-,11+.
What are the key properties of (1R,5S)-2,4-dichloro-1,5-diethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1R,5S)-2,4-dichloro-1,5-diethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 249.14 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-2,4-dichloro-1,5-diethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 172628458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).