2-bromo-1-[(2R,6S)-2,6-dimethyloxan-4-yl]ethanone

C9H15BrO2 — CID 155450938

IUPAC2-bromo-1-[(2R,6S)-2,6-dimethyloxan-4-yl]ethanone
SMILESC[C@@H]1CC(C(=O)CBr)C[C@H](C)O1
InChIInChI=1S/C9H15BrO2/c1-6-3-8(9(11)5-10)4-7(2)12-6/h6-8H,3-5H2,1-2H3/t6-,7+,8?
InChIKeyXZOUXJBFDBOCIS-DHBOJHSNSA-N
MW235.12 g/mol
LogP2.15
Rot. Bonds2

About 2-bromo-1-[(2R,6S)-2,6-dimethyloxan-4-yl]ethanone

2-bromo-1-[(2R,6S)-2,6-dimethyloxan-4-yl]ethanone (PubChem CID 155450938) has the molecular formula C9H15BrO2 and a molecular weight of 235.12 g/mol. Its IUPAC name is 2-bromo-1-[(2R,6S)-2,6-dimethyloxan-4-yl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[(2R,6S)-2,6-dimethyloxan-4-yl]ethanone
PubChem CID155450938
Molecular FormulaC9H15BrO2
Molecular Weight235.12 g/mol
Exact Mass234.03
IUPAC Name2-bromo-1-[(2R,6S)-2,6-dimethyloxan-4-yl]ethanone
SMILESC[C@@H]1CC(C(=O)CBr)C[C@H](C)O1
InChIInChI=1S/C9H15BrO2/c1-6-3-8(9(11)5-10)4-7(2)12-6/h6-8H,3-5H2,1-2H3/t6-,7+,8?
InChIKeyXZOUXJBFDBOCIS-DHBOJHSNSA-N
XLogP2.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.12
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-bromo-1-[(2R,6S)-2,6-dimethyloxan-4-yl]ethanone?
The IUPAC name of 2-bromo-1-[(2R,6S)-2,6-dimethyloxan-4-yl]ethanone (CID 155450938) is 2-bromo-1-[(2R,6S)-2,6-dimethyloxan-4-yl]ethanone.
What is the SMILES notation for 2-bromo-1-[(2R,6S)-2,6-dimethyloxan-4-yl]ethanone?
The canonical SMILES for 2-bromo-1-[(2R,6S)-2,6-dimethyloxan-4-yl]ethanone is C[C@@H]1CC(C(=O)CBr)C[C@H](C)O1.
What is the InChIKey of 2-bromo-1-[(2R,6S)-2,6-dimethyloxan-4-yl]ethanone?
The InChIKey is XZOUXJBFDBOCIS-DHBOJHSNSA-N. The full InChI is InChI=1S/C9H15BrO2/c1-6-3-8(9(11)5-10)4-7(2)12-6/h6-8H,3-5H2,1-2H3/t6-,7+,8?.
What are the key properties of 2-bromo-1-[(2R,6S)-2,6-dimethyloxan-4-yl]ethanone?
2-bromo-1-[(2R,6S)-2,6-dimethyloxan-4-yl]ethanone has a molecular weight of 235.12 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[(2R,6S)-2,6-dimethyloxan-4-yl]ethanone is sourced from PubChem (CID 155450938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).