[(1S,2S,5R,6S)-6-acetyloxy-2,5-dibromo-4-fluorocyclohex-3-en-1-yl] acetate

C10H11Br2FO4 — CID 11639385

IUPAC[(1S,2S,5R,6S)-6-acetyloxy-2,5-dibromo-4-fluorocyclohex-3-en-1-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](Br)C(F)=C[C@@H]1Br
InChIInChI=1S/C10H11Br2FO4/c1-4(14)16-9-6(11)3-7(13)8(12)10(9)17-5(2)15/h3,6,8-10H,1-2H3/t6-,8-,9+,10+/m0/s1
InChIKeyLEKYWPVZAIEKGH-BEYHFKMWSA-N
MW374.00 g/mol
LogP2.24
Rot. Bonds2

About [(1S,2S,5R,6S)-6-acetyloxy-2,5-dibromo-4-fluorocyclohex-3-en-1-yl] acetate

[(1S,2S,5R,6S)-6-acetyloxy-2,5-dibromo-4-fluorocyclohex-3-en-1-yl] acetate (PubChem CID 11639385) has the molecular formula C10H11Br2FO4 and a molecular weight of 374.00 g/mol. Its IUPAC name is [(1S,2S,5R,6S)-6-acetyloxy-2,5-dibromo-4-fluorocyclohex-3-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,5R,6S)-6-acetyloxy-2,5-dibromo-4-fluorocyclohex-3-en-1-yl] acetate
PubChem CID11639385
Molecular FormulaC10H11Br2FO4
Molecular Weight374.00 g/mol
Exact Mass371.90
IUPAC Name[(1S,2S,5R,6S)-6-acetyloxy-2,5-dibromo-4-fluorocyclohex-3-en-1-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](Br)C(F)=C[C@@H]1Br
InChIInChI=1S/C10H11Br2FO4/c1-4(14)16-9-6(11)3-7(13)8(12)10(9)17-5(2)15/h3,6,8-10H,1-2H3/t6-,8-,9+,10+/m0/s1
InChIKeyLEKYWPVZAIEKGH-BEYHFKMWSA-N
XLogP2.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.00
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2R)-2,3-dibromocyclohex-3-en-1-yl] acetate
CID 10881047
[(1R,2R,5R,6S)-6-acetyloxy-2,5-dibromo-4-fluorocyclohex-3-en-1-yl] acetate
CID 16749390
[(1S,2R)-2-bromo-3-fluorocyclohex-3-en-1-yl] acetate
CID 71662880
[(1S,2S,5R,6S)-6-acetyloxy-2,5-dibromo-4-iodocyclohex-3-en-1-yl] acetate
CID 11155911
[(1S,2S,5S,6S)-6-acetyloxy-2,5-dibromo-4-methylcyclohex-3-en-1-yl] acetate
CID 11653578
[(1R,2R,5S,6S)-6-acetyloxy-2,5-dibromo-6-methylcyclohex-3-en-1-yl] acetate
CID 16749491
[(1R,2R,5S,6S)-6-acetyloxy-2,5-dibromo-4-methylcyclohex-3-en-1-yl] acetate
CID 16749499
[(1R,2R,5R,6S)-6-acetyloxy-2,5-dibromo-4-iodocyclohex-3-en-1-yl] acetate
CID 11340622
[(1R,2R,5R,6R)-6-acetyloxy-2,5-dibromo-6-methylcyclohex-3-en-1-yl] acetate
CID 11516216
[(1R,2R,5R,6R)-6-acetyloxy-2,5-dibromo-4-methylcyclohex-3-en-1-yl] acetate
CID 11581485
[(1S,2S,5S,6S)-6-acetyloxy-2,5-dibromo-6-methylcyclohex-3-en-1-yl] acetate
CID 11588759
[(1S,2S,5R,6R)-6-acetyloxy-2,5-dibromo-6-methylcyclohex-3-en-1-yl] acetate
CID 16749593

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5R,6S)-6-acetyloxy-2,5-dibromo-4-fluorocyclohex-3-en-1-yl] acetate?
The IUPAC name of [(1S,2S,5R,6S)-6-acetyloxy-2,5-dibromo-4-fluorocyclohex-3-en-1-yl] acetate (CID 11639385) is [(1S,2S,5R,6S)-6-acetyloxy-2,5-dibromo-4-fluorocyclohex-3-en-1-yl] acetate.
What is the SMILES notation for [(1S,2S,5R,6S)-6-acetyloxy-2,5-dibromo-4-fluorocyclohex-3-en-1-yl] acetate?
The canonical SMILES for [(1S,2S,5R,6S)-6-acetyloxy-2,5-dibromo-4-fluorocyclohex-3-en-1-yl] acetate is CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](Br)C(F)=C[C@@H]1Br.
What is the InChIKey of [(1S,2S,5R,6S)-6-acetyloxy-2,5-dibromo-4-fluorocyclohex-3-en-1-yl] acetate?
The InChIKey is LEKYWPVZAIEKGH-BEYHFKMWSA-N. The full InChI is InChI=1S/C10H11Br2FO4/c1-4(14)16-9-6(11)3-7(13)8(12)10(9)17-5(2)15/h3,6,8-10H,1-2H3/t6-,8-,9+,10+/m0/s1.
What are the key properties of [(1S,2S,5R,6S)-6-acetyloxy-2,5-dibromo-4-fluorocyclohex-3-en-1-yl] acetate?
[(1S,2S,5R,6S)-6-acetyloxy-2,5-dibromo-4-fluorocyclohex-3-en-1-yl] acetate has a molecular weight of 374.00 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5R,6S)-6-acetyloxy-2,5-dibromo-4-fluorocyclohex-3-en-1-yl] acetate is sourced from PubChem (CID 11639385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).