3-chloro-4,4-dimethoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one

C11H15ClO4 — CID 58609532

IUPAC3-chloro-4,4-dimethoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one
SMILESCOC1(OC)C(Cl)C(=O)C2(C)C=CC1(C)O2
InChIInChI=1S/C11H15ClO4/c1-9-5-6-10(2,16-9)11(14-3,15-4)7(12)8(9)13/h5-7H,1-4H3
InChIKeyZGPNJXXUTYCPKC-UHFFFAOYSA-N
MW246.69 g/mol
LogP1.27
Rot. Bonds2

About 3-chloro-4,4-dimethoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one

3-chloro-4,4-dimethoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one (PubChem CID 58609532) has the molecular formula C11H15ClO4 and a molecular weight of 246.69 g/mol. Its IUPAC name is 3-chloro-4,4-dimethoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one.

Molecular Properties

Compound Name3-chloro-4,4-dimethoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one
PubChem CID58609532
Molecular FormulaC11H15ClO4
Molecular Weight246.69 g/mol
Exact Mass246.07
IUPAC Name3-chloro-4,4-dimethoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one
SMILESCOC1(OC)C(Cl)C(=O)C2(C)C=CC1(C)O2
InChIInChI=1S/C11H15ClO4/c1-9-5-6-10(2,16-9)11(14-3,15-4)7(12)8(9)13/h5-7H,1-4H3
InChIKeyZGPNJXXUTYCPKC-UHFFFAOYSA-N
XLogP1.27
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.69
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4,4-dimethoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one?
The IUPAC name of 3-chloro-4,4-dimethoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one (CID 58609532) is 3-chloro-4,4-dimethoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one.
What is the SMILES notation for 3-chloro-4,4-dimethoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one?
The canonical SMILES for 3-chloro-4,4-dimethoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one is COC1(OC)C(Cl)C(=O)C2(C)C=CC1(C)O2.
What is the InChIKey of 3-chloro-4,4-dimethoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one?
The InChIKey is ZGPNJXXUTYCPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClO4/c1-9-5-6-10(2,16-9)11(14-3,15-4)7(12)8(9)13/h5-7H,1-4H3.
What are the key properties of 3-chloro-4,4-dimethoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one?
3-chloro-4,4-dimethoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one has a molecular weight of 246.69 g/mol, XLogP of 1.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4,4-dimethoxy-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-2-one is sourced from PubChem (CID 58609532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).