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

C10H13BrO4 — CID 58143114

IUPAC(3-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-bromoacetate
SMILESCC1CC2CC(OC2=O)C1OC(=O)CBr
InChIInChI=1S/C10H13BrO4/c1-5-2-6-3-7(14-10(6)13)9(5)15-8(12)4-11/h5-7,9H,2-4H2,1H3
InChIKeyPRJWMVLNCJLQHP-UHFFFAOYSA-N
MW277.11 g/mol
LogP1.26
Rot. Bonds2

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

(3-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-bromoacetate (PubChem CID 58143114) has the molecular formula C10H13BrO4 and a molecular weight of 277.11 g/mol. Its IUPAC name is (3-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-bromoacetate.

Molecular Properties

Compound Name(3-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-bromoacetate
PubChem CID58143114
Molecular FormulaC10H13BrO4
Molecular Weight277.11 g/mol
Exact Mass276.00
IUPAC Name(3-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-bromoacetate
SMILESCC1CC2CC(OC2=O)C1OC(=O)CBr
InChIInChI=1S/C10H13BrO4/c1-5-2-6-3-7(14-10(6)13)9(5)15-8(12)4-11/h5-7,9H,2-4H2,1H3
InChIKeyPRJWMVLNCJLQHP-UHFFFAOYSA-N
XLogP1.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.11
LogP ≤ 51.26
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-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-bromoacetate?
The IUPAC name of (3-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-bromoacetate (CID 58143114) is (3-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-bromoacetate.
What is the SMILES notation for (3-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-bromoacetate?
The canonical SMILES for (3-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-bromoacetate is CC1CC2CC(OC2=O)C1OC(=O)CBr.
What is the InChIKey of (3-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-bromoacetate?
The InChIKey is PRJWMVLNCJLQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrO4/c1-5-2-6-3-7(14-10(6)13)9(5)15-8(12)4-11/h5-7,9H,2-4H2,1H3.
What are the key properties of (3-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-bromoacetate?
(3-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-bromoacetate has a molecular weight of 277.11 g/mol, XLogP of 1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-bromoacetate is sourced from PubChem (CID 58143114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).