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

C11H13Br2IO4 — CID 11641764

IUPAC[(1S,2R,5S,6S)-6-acetyloxy-2,5-dibromo-3-iodo-6-methylcyclohex-3-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](Br)C(I)=C[C@H](Br)[C@@]1(C)OC(C)=O
InChIInChI=1S/C11H13Br2IO4/c1-5(15)17-10-9(13)7(14)4-8(12)11(10,3)18-6(2)16/h4,8-10H,1-3H3/t8-,9-,10+,11+/m0/s1
InChIKeyPZKIZKAZOGXOJF-UKKRHICBSA-N
MW495.93 g/mol
LogP3.10
Rot. Bonds2

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

[(1S,2R,5S,6S)-6-acetyloxy-2,5-dibromo-3-iodo-6-methylcyclohex-3-en-1-yl] acetate (PubChem CID 11641764) has the molecular formula C11H13Br2IO4 and a molecular weight of 495.93 g/mol. Its IUPAC name is [(1S,2R,5S,6S)-6-acetyloxy-2,5-dibromo-3-iodo-6-methylcyclohex-3-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,5S,6S)-6-acetyloxy-2,5-dibromo-3-iodo-6-methylcyclohex-3-en-1-yl] acetate
PubChem CID11641764
Molecular FormulaC11H13Br2IO4
Molecular Weight495.93 g/mol
Exact Mass493.82
IUPAC Name[(1S,2R,5S,6S)-6-acetyloxy-2,5-dibromo-3-iodo-6-methylcyclohex-3-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](Br)C(I)=C[C@H](Br)[C@@]1(C)OC(C)=O
InChIInChI=1S/C11H13Br2IO4/c1-5(15)17-10-9(13)7(14)4-8(12)11(10,3)18-6(2)16/h4,8-10H,1-3H3/t8-,9-,10+,11+/m0/s1
InChIKeyPZKIZKAZOGXOJF-UKKRHICBSA-N
XLogP3.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.93
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,2R,5S,6S)-6-acetyloxy-2,5-dibromo-3-iodo-6-methylcyclohex-3-en-1-yl] acetate with MolForge

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Related Compounds

[(1S,2S,5R,6S)-6-acetyloxy-2,5-dibromo-4-iodocyclohex-3-en-1-yl] acetate
CID 11155911
[(1R,2R,5S,6S)-6-acetyloxy-2,5-dibromo-6-methylcyclohex-3-en-1-yl] acetate
CID 16749491
[(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
[(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
[(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 [(1S,2R,5S,6S)-6-acetyloxy-2,5-dibromo-3-iodo-6-methylcyclohex-3-en-1-yl] acetate?
The IUPAC name of [(1S,2R,5S,6S)-6-acetyloxy-2,5-dibromo-3-iodo-6-methylcyclohex-3-en-1-yl] acetate (CID 11641764) is [(1S,2R,5S,6S)-6-acetyloxy-2,5-dibromo-3-iodo-6-methylcyclohex-3-en-1-yl] acetate.
What is the SMILES notation for [(1S,2R,5S,6S)-6-acetyloxy-2,5-dibromo-3-iodo-6-methylcyclohex-3-en-1-yl] acetate?
The canonical SMILES for [(1S,2R,5S,6S)-6-acetyloxy-2,5-dibromo-3-iodo-6-methylcyclohex-3-en-1-yl] acetate is CC(=O)O[C@@H]1[C@@H](Br)C(I)=C[C@H](Br)[C@@]1(C)OC(C)=O.
What is the InChIKey of [(1S,2R,5S,6S)-6-acetyloxy-2,5-dibromo-3-iodo-6-methylcyclohex-3-en-1-yl] acetate?
The InChIKey is PZKIZKAZOGXOJF-UKKRHICBSA-N. The full InChI is InChI=1S/C11H13Br2IO4/c1-5(15)17-10-9(13)7(14)4-8(12)11(10,3)18-6(2)16/h4,8-10H,1-3H3/t8-,9-,10+,11+/m0/s1.
What are the key properties of [(1S,2R,5S,6S)-6-acetyloxy-2,5-dibromo-3-iodo-6-methylcyclohex-3-en-1-yl] acetate?
[(1S,2R,5S,6S)-6-acetyloxy-2,5-dibromo-3-iodo-6-methylcyclohex-3-en-1-yl] acetate has a molecular weight of 495.93 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,5S,6S)-6-acetyloxy-2,5-dibromo-3-iodo-6-methylcyclohex-3-en-1-yl] acetate is sourced from PubChem (CID 11641764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).