1,5-ditert-butyl-2,4-dichloro-8-oxabicyclo[3.2.1]oct-6-en-3-one

C15H22Cl2O2 — CID 172628648

IUPAC1,5-ditert-butyl-2,4-dichloro-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCC(C)(C)C12C=CC(C(C)(C)C)(O1)C(Cl)C(=O)C2Cl
InChIInChI=1S/C15H22Cl2O2/c1-12(2,3)14-7-8-15(19-14,13(4,5)6)11(17)9(18)10(14)16/h7-8,10-11H,1-6H3
InChIKeyHBFLSXBOYFRHEH-UHFFFAOYSA-N
MW305.25 g/mol
LogP3.94
Rot. Bonds

About 1,5-ditert-butyl-2,4-dichloro-8-oxabicyclo[3.2.1]oct-6-en-3-one

1,5-ditert-butyl-2,4-dichloro-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 172628648) has the molecular formula C15H22Cl2O2 and a molecular weight of 305.25 g/mol. Its IUPAC name is 1,5-ditert-butyl-2,4-dichloro-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name1,5-ditert-butyl-2,4-dichloro-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID172628648
Molecular FormulaC15H22Cl2O2
Molecular Weight305.25 g/mol
Exact Mass304.10
IUPAC Name1,5-ditert-butyl-2,4-dichloro-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCC(C)(C)C12C=CC(C(C)(C)C)(O1)C(Cl)C(=O)C2Cl
InChIInChI=1S/C15H22Cl2O2/c1-12(2,3)14-7-8-15(19-14,13(4,5)6)11(17)9(18)10(14)16/h7-8,10-11H,1-6H3
InChIKeyHBFLSXBOYFRHEH-UHFFFAOYSA-N
XLogP3.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 53.94
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 1,5-ditert-butyl-2,4-dichloro-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of 1,5-ditert-butyl-2,4-dichloro-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 172628648) is 1,5-ditert-butyl-2,4-dichloro-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for 1,5-ditert-butyl-2,4-dichloro-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for 1,5-ditert-butyl-2,4-dichloro-8-oxabicyclo[3.2.1]oct-6-en-3-one is CC(C)(C)C12C=CC(C(C)(C)C)(O1)C(Cl)C(=O)C2Cl.
What is the InChIKey of 1,5-ditert-butyl-2,4-dichloro-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is HBFLSXBOYFRHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22Cl2O2/c1-12(2,3)14-7-8-15(19-14,13(4,5)6)11(17)9(18)10(14)16/h7-8,10-11H,1-6H3.
What are the key properties of 1,5-ditert-butyl-2,4-dichloro-8-oxabicyclo[3.2.1]oct-6-en-3-one?
1,5-ditert-butyl-2,4-dichloro-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 305.25 g/mol, XLogP of 3.94, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-ditert-butyl-2,4-dichloro-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 172628648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).