(4S)-1-bromo-4,6-dihydroxy-4-methylhexan-2-one

C7H13BrO3 — CID 14831813

IUPAC(4S)-1-bromo-4,6-dihydroxy-4-methylhexan-2-one
SMILESC[C@](O)(CCO)CC(=O)CBr
InChIInChI=1S/C7H13BrO3/c1-7(11,2-3-9)4-6(10)5-8/h9,11H,2-5H2,1H3/t7-/m0/s1
InChIKeyOXEHLLLUNRFACQ-ZETCQYMHSA-N
MW225.08 g/mol
LogP0.47
Rot. Bonds5

About (4S)-1-bromo-4,6-dihydroxy-4-methylhexan-2-one

(4S)-1-bromo-4,6-dihydroxy-4-methylhexan-2-one (PubChem CID 14831813) has the molecular formula C7H13BrO3 and a molecular weight of 225.08 g/mol. Its IUPAC name is (4S)-1-bromo-4,6-dihydroxy-4-methylhexan-2-one.

Molecular Properties

Compound Name(4S)-1-bromo-4,6-dihydroxy-4-methylhexan-2-one
PubChem CID14831813
Molecular FormulaC7H13BrO3
Molecular Weight225.08 g/mol
Exact Mass224.00
IUPAC Name(4S)-1-bromo-4,6-dihydroxy-4-methylhexan-2-one
SMILESC[C@](O)(CCO)CC(=O)CBr
InChIInChI=1S/C7H13BrO3/c1-7(11,2-3-9)4-6(10)5-8/h9,11H,2-5H2,1H3/t7-/m0/s1
InChIKeyOXEHLLLUNRFACQ-ZETCQYMHSA-N
XLogP0.47
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.08
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4S)-1-bromo-4,6-dihydroxy-4-methylhexan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,5-dihydroxy-3-methylpentanoic acid;ethene
CID 174870453
acetic acid;3,5-dihydroxy-3-methylpentanoic acid
CID 175134746
(3R)-3,5-dihydroxy-N,N,3-trimethylpentanamide
CID 87266925
3,5-dihydroxy-3-methylpentanoate;tetramethylazanium
CID 175459408
(3R)-3,5-dimethylhex-5-ene-1,3-diol
CID 14831815
5-hydroxy-5-methyloctan-3-one
CID 87431906
3,3-dimethylbutan-1-ol;ethane
CID 155708762
(3S)-3,5-dihydroxy-3-methylpentanal
CID 131159898
3-methyl-4-sulfanylbutane-1,3-diol
CID 87233206
7-hydroxy-7-methylundecan-5-one
CID 121007959
carbamic acid;3,3-dimethylbutan-1-ol
CID 71436896
1,17-dihydroxy-3,3,15,15-tetramethylheptadecane-7,11-dione
CID 23431441

Frequently Asked Questions

What is the IUPAC name of (4S)-1-bromo-4,6-dihydroxy-4-methylhexan-2-one?
The IUPAC name of (4S)-1-bromo-4,6-dihydroxy-4-methylhexan-2-one (CID 14831813) is (4S)-1-bromo-4,6-dihydroxy-4-methylhexan-2-one.
What is the SMILES notation for (4S)-1-bromo-4,6-dihydroxy-4-methylhexan-2-one?
The canonical SMILES for (4S)-1-bromo-4,6-dihydroxy-4-methylhexan-2-one is C[C@](O)(CCO)CC(=O)CBr.
What is the InChIKey of (4S)-1-bromo-4,6-dihydroxy-4-methylhexan-2-one?
The InChIKey is OXEHLLLUNRFACQ-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H13BrO3/c1-7(11,2-3-9)4-6(10)5-8/h9,11H,2-5H2,1H3/t7-/m0/s1.
What are the key properties of (4S)-1-bromo-4,6-dihydroxy-4-methylhexan-2-one?
(4S)-1-bromo-4,6-dihydroxy-4-methylhexan-2-one has a molecular weight of 225.08 g/mol, XLogP of 0.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-bromo-4,6-dihydroxy-4-methylhexan-2-one is sourced from PubChem (CID 14831813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).