(3,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-bromoacetate

C11H15BrO4 — CID 58143152

IUPAC(3,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-bromoacetate
SMILESCC1CC2CC(C)(OC2=O)C1OC(=O)CBr
InChIInChI=1S/C11H15BrO4/c1-6-3-7-4-11(2,16-10(7)14)9(6)15-8(13)5-12/h6-7,9H,3-5H2,1-2H3
InChIKeyFEDLEGUVPZJMRE-UHFFFAOYSA-N
MW291.14 g/mol
LogP1.65
Rot. Bonds2

About (3,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-bromoacetate

(3,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-bromoacetate (PubChem CID 58143152) has the molecular formula C11H15BrO4 and a molecular weight of 291.14 g/mol. Its IUPAC name is (3,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-bromoacetate.

Molecular Properties

Compound Name(3,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-bromoacetate
PubChem CID58143152
Molecular FormulaC11H15BrO4
Molecular Weight291.14 g/mol
Exact Mass290.02
IUPAC Name(3,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-bromoacetate
SMILESCC1CC2CC(C)(OC2=O)C1OC(=O)CBr
InChIInChI=1S/C11H15BrO4/c1-6-3-7-4-11(2,16-10(7)14)9(6)15-8(13)5-12/h6-7,9H,3-5H2,1-2H3
InChIKeyFEDLEGUVPZJMRE-UHFFFAOYSA-N
XLogP1.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.14
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-bromoacetate?
The IUPAC name of (3,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-bromoacetate (CID 58143152) is (3,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-bromoacetate.
What is the SMILES notation for (3,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-bromoacetate?
The canonical SMILES for (3,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-bromoacetate is CC1CC2CC(C)(OC2=O)C1OC(=O)CBr.
What is the InChIKey of (3,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-bromoacetate?
The InChIKey is FEDLEGUVPZJMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrO4/c1-6-3-7-4-11(2,16-10(7)14)9(6)15-8(13)5-12/h6-7,9H,3-5H2,1-2H3.
What are the key properties of (3,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-bromoacetate?
(3,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-bromoacetate has a molecular weight of 291.14 g/mol, XLogP of 1.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-bromoacetate is sourced from PubChem (CID 58143152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).