[(2R,4S)-4-acetyloxy-1,5-dibromo-3-hydroxypentan-2-yl] acetate

C9H14Br2O5 — CID 11760214

IUPAC[(2R,4S)-4-acetyloxy-1,5-dibromo-3-hydroxypentan-2-yl] acetate
SMILESCC(=O)O[C@@H](CBr)C(O)[C@@H](CBr)OC(C)=O
InChIInChI=1S/C9H14Br2O5/c1-5(12)15-7(3-10)9(14)8(4-11)16-6(2)13/h7-9,14H,3-4H2,1-2H3/t7-,8+,9?
InChIKeyRPPDXZWIEAMNMK-JVHMLUBASA-N
MW362.01 g/mol
LogP1.00
Rot. Bonds6

About [(2R,4S)-4-acetyloxy-1,5-dibromo-3-hydroxypentan-2-yl] acetate

[(2R,4S)-4-acetyloxy-1,5-dibromo-3-hydroxypentan-2-yl] acetate (PubChem CID 11760214) has the molecular formula C9H14Br2O5 and a molecular weight of 362.01 g/mol. Its IUPAC name is [(2R,4S)-4-acetyloxy-1,5-dibromo-3-hydroxypentan-2-yl] acetate.

Molecular Properties

Compound Name[(2R,4S)-4-acetyloxy-1,5-dibromo-3-hydroxypentan-2-yl] acetate
PubChem CID11760214
Molecular FormulaC9H14Br2O5
Molecular Weight362.01 g/mol
Exact Mass359.92
IUPAC Name[(2R,4S)-4-acetyloxy-1,5-dibromo-3-hydroxypentan-2-yl] acetate
SMILESCC(=O)O[C@@H](CBr)C(O)[C@@H](CBr)OC(C)=O
InChIInChI=1S/C9H14Br2O5/c1-5(12)15-7(3-10)9(14)8(4-11)16-6(2)13/h7-9,14H,3-4H2,1-2H3/t7-,8+,9?
InChIKeyRPPDXZWIEAMNMK-JVHMLUBASA-N
XLogP1.00
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.01
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-bromopropan-2-yl] acetate
CID 13129281
[(2S)-1-acetamido-3-bromopropan-2-yl] acetate
CID 20779854
4-bromo-3-hydroxybutan-2-one
CID 87260532
[(2R,3R)-2-bromopentan-3-yl] acetate
CID 139645708
(5-hydroxy-2,7-dimethyloctan-4-yl) acetate
CID 141029389
[(2R)-1-bromo-3-methylbut-3-en-2-yl] acetate
CID 124704197
(4-acetyloxy-3-hydroxy-2-methoxyhexyl) acetate
CID 139334876
[(2R,3S,4R,5S)-3-acetyloxy-1,4,5,6-tetrahydroxyhexan-2-yl] acetate
CID 102116238
(3,4,5-triacetyloxy-6-bromo-6-hydroxyhexyl) acetate
CID 89322566
1-bromopentan-2-yl acetate
CID 14264119
(1-hydroxy-3-methylbutan-2-yl) acetate
CID 154094569
[(1S,2S)-1-acetyloxy-3-bromo-1-[(2R)-5-oxo-2H-furan-2-yl]propan-2-yl] acetate
CID 11782203

Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-4-acetyloxy-1,5-dibromo-3-hydroxypentan-2-yl] acetate?
The IUPAC name of [(2R,4S)-4-acetyloxy-1,5-dibromo-3-hydroxypentan-2-yl] acetate (CID 11760214) is [(2R,4S)-4-acetyloxy-1,5-dibromo-3-hydroxypentan-2-yl] acetate.
What is the SMILES notation for [(2R,4S)-4-acetyloxy-1,5-dibromo-3-hydroxypentan-2-yl] acetate?
The canonical SMILES for [(2R,4S)-4-acetyloxy-1,5-dibromo-3-hydroxypentan-2-yl] acetate is CC(=O)O[C@@H](CBr)C(O)[C@@H](CBr)OC(C)=O.
What is the InChIKey of [(2R,4S)-4-acetyloxy-1,5-dibromo-3-hydroxypentan-2-yl] acetate?
The InChIKey is RPPDXZWIEAMNMK-JVHMLUBASA-N. The full InChI is InChI=1S/C9H14Br2O5/c1-5(12)15-7(3-10)9(14)8(4-11)16-6(2)13/h7-9,14H,3-4H2,1-2H3/t7-,8+,9?.
What are the key properties of [(2R,4S)-4-acetyloxy-1,5-dibromo-3-hydroxypentan-2-yl] acetate?
[(2R,4S)-4-acetyloxy-1,5-dibromo-3-hydroxypentan-2-yl] acetate has a molecular weight of 362.01 g/mol, XLogP of 1.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-4-acetyloxy-1,5-dibromo-3-hydroxypentan-2-yl] acetate is sourced from PubChem (CID 11760214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).