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

C10H11Br2ClO4 — CID 101084588

IUPAC[(1R,2R,5R,6S)-6-acetyloxy-2,5-dibromo-4-chlorocyclohex-3-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](Br)C(Cl)=C[C@H]1Br
InChIInChI=1S/C10H11Br2ClO4/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-/m1/s1
InChIKeyXTJZRBFGBROJAR-DOWZNPNQSA-N
MW390.46 g/mol
LogP2.51
Rot. Bonds2

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

[(1R,2R,5R,6S)-6-acetyloxy-2,5-dibromo-4-chlorocyclohex-3-en-1-yl] acetate (PubChem CID 101084588) has the molecular formula C10H11Br2ClO4 and a molecular weight of 390.46 g/mol. Its IUPAC name is [(1R,2R,5R,6S)-6-acetyloxy-2,5-dibromo-4-chlorocyclohex-3-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,5R,6S)-6-acetyloxy-2,5-dibromo-4-chlorocyclohex-3-en-1-yl] acetate
PubChem CID101084588
Molecular FormulaC10H11Br2ClO4
Molecular Weight390.46 g/mol
Exact Mass387.87
IUPAC Name[(1R,2R,5R,6S)-6-acetyloxy-2,5-dibromo-4-chlorocyclohex-3-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](Br)C(Cl)=C[C@H]1Br
InChIInChI=1S/C10H11Br2ClO4/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-/m1/s1
InChIKeyXTJZRBFGBROJAR-DOWZNPNQSA-N
XLogP2.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 52.51
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,2S,5R,6S)-6-acetyloxy-2,5-dibromo-4-fluorocyclohex-3-en-1-yl] acetate
CID 11639385
[(1S,2R)-2,3-dibromocyclohex-3-en-1-yl] acetate
CID 10881047
[(1S,2R)-2-bromo-3-chlorocyclohex-3-en-1-yl] acetate
CID 125475507
[(1R,2R,5R,6S)-6-acetyloxy-2,5-dibromo-4-fluorocyclohex-3-en-1-yl] acetate
CID 16749390
[(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-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-4-methylcyclohex-3-en-1-yl] acetate
CID 11581485
[(1S,2S,5R,6R)-6-acetyloxy-2,5-dibromo-4-methylcyclohex-3-en-1-yl] acetate
CID 16749596
[(1S,2S)-2,4-dibromocyclohex-3-en-1-yl] acetate
CID 71662688
[(1R,2R,5R,6S)-6-acetyloxy-2,4,5-tribromocyclohex-3-en-1-yl] acetate
CID 101084589

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5R,6S)-6-acetyloxy-2,5-dibromo-4-chlorocyclohex-3-en-1-yl] acetate?
The IUPAC name of [(1R,2R,5R,6S)-6-acetyloxy-2,5-dibromo-4-chlorocyclohex-3-en-1-yl] acetate (CID 101084588) is [(1R,2R,5R,6S)-6-acetyloxy-2,5-dibromo-4-chlorocyclohex-3-en-1-yl] acetate.
What is the SMILES notation for [(1R,2R,5R,6S)-6-acetyloxy-2,5-dibromo-4-chlorocyclohex-3-en-1-yl] acetate?
The canonical SMILES for [(1R,2R,5R,6S)-6-acetyloxy-2,5-dibromo-4-chlorocyclohex-3-en-1-yl] acetate is CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](Br)C(Cl)=C[C@H]1Br.
What is the InChIKey of [(1R,2R,5R,6S)-6-acetyloxy-2,5-dibromo-4-chlorocyclohex-3-en-1-yl] acetate?
The InChIKey is XTJZRBFGBROJAR-DOWZNPNQSA-N. The full InChI is InChI=1S/C10H11Br2ClO4/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-/m1/s1.
What are the key properties of [(1R,2R,5R,6S)-6-acetyloxy-2,5-dibromo-4-chlorocyclohex-3-en-1-yl] acetate?
[(1R,2R,5R,6S)-6-acetyloxy-2,5-dibromo-4-chlorocyclohex-3-en-1-yl] acetate has a molecular weight of 390.46 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5R,6S)-6-acetyloxy-2,5-dibromo-4-chlorocyclohex-3-en-1-yl] acetate is sourced from PubChem (CID 101084588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).