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

C11H14Br2O4 — CID 15529461

IUPAC[(1R,4R,5S,6S)-4-acetyloxy-5,6-dibromo-3-methylcyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1C(C)=C[C@@H](OC(C)=O)[C@H](Br)[C@H]1Br
InChIInChI=1S/C11H14Br2O4/c1-5-4-8(16-6(2)14)9(12)10(13)11(5)17-7(3)15/h4,8-11H,1-3H3/t8-,9+,10-,11-/m1/s1
InChIKeyBEHMDMNOKMDEKR-LMLFDSFASA-N
MW370.04 g/mol
LogP2.34
Rot. Bonds2

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

[(1R,4R,5S,6S)-4-acetyloxy-5,6-dibromo-3-methylcyclohex-2-en-1-yl] acetate (PubChem CID 15529461) has the molecular formula C11H14Br2O4 and a molecular weight of 370.04 g/mol. Its IUPAC name is [(1R,4R,5S,6S)-4-acetyloxy-5,6-dibromo-3-methylcyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R,4R,5S,6S)-4-acetyloxy-5,6-dibromo-3-methylcyclohex-2-en-1-yl] acetate
PubChem CID15529461
Molecular FormulaC11H14Br2O4
Molecular Weight370.04 g/mol
Exact Mass367.93
IUPAC Name[(1R,4R,5S,6S)-4-acetyloxy-5,6-dibromo-3-methylcyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1C(C)=C[C@@H](OC(C)=O)[C@H](Br)[C@H]1Br
InChIInChI=1S/C11H14Br2O4/c1-5-4-8(16-6(2)14)9(12)10(13)11(5)17-7(3)15/h4,8-11H,1-3H3/t8-,9+,10-,11-/m1/s1
InChIKeyBEHMDMNOKMDEKR-LMLFDSFASA-N
XLogP2.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.04
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1S,4R)-4-acetyloxy-3-methylcyclohex-2-en-1-yl] acetate
CID 13377885
[(1R,4R)-4-acetyloxy-3-methylcyclohex-2-en-1-yl] acetate
CID 13377886
[(1R,4S,5S,6S)-4-acetyloxy-3,5,6-tribromocyclohex-2-en-1-yl] acetate
CID 15529460
[(1S,2R)-2-acetyloxy-3-(2-bromoethyl)cyclohex-3-en-1-yl] acetate
CID 44549439
[(1S,2S,5S,6S)-6-acetyloxy-2,5-dibromo-4-methylcyclohex-3-en-1-yl] acetate
CID 11653578
(4-Acetyloxy-5,6-dibromocyclohex-2-en-1-yl) acetate
CID 13788230
[(1R,2R,5S,6S)-6-acetyloxy-2,5-dibromo-4-methylcyclohex-3-en-1-yl] acetate
CID 16749499
[(2E,8E)-5-acetyloxy-10-bromo-3,9-dimethyldeca-2,8-dienyl] acetate
CID 141994366
(3-Methylcyclohex-2-en-1-yl) 2-bromoacetate
CID 176348719
[(1S,4S,5R,6R)-4-acetyloxy-5,6-dibromocyclohex-2-en-1-yl] acetate
CID 10316204
[Bromo(cyclohexen-1-yl)methyl] acetate
CID 10399070
[(1R)-2-bromocyclohex-2-en-1-yl] acetate
CID 10998507

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,5S,6S)-4-acetyloxy-5,6-dibromo-3-methylcyclohex-2-en-1-yl] acetate?
The IUPAC name of [(1R,4R,5S,6S)-4-acetyloxy-5,6-dibromo-3-methylcyclohex-2-en-1-yl] acetate (CID 15529461) is [(1R,4R,5S,6S)-4-acetyloxy-5,6-dibromo-3-methylcyclohex-2-en-1-yl] acetate.
What is the SMILES notation for [(1R,4R,5S,6S)-4-acetyloxy-5,6-dibromo-3-methylcyclohex-2-en-1-yl] acetate?
The canonical SMILES for [(1R,4R,5S,6S)-4-acetyloxy-5,6-dibromo-3-methylcyclohex-2-en-1-yl] acetate is CC(=O)O[C@@H]1C(C)=C[C@@H](OC(C)=O)[C@H](Br)[C@H]1Br.
What is the InChIKey of [(1R,4R,5S,6S)-4-acetyloxy-5,6-dibromo-3-methylcyclohex-2-en-1-yl] acetate?
The InChIKey is BEHMDMNOKMDEKR-LMLFDSFASA-N. The full InChI is InChI=1S/C11H14Br2O4/c1-5-4-8(16-6(2)14)9(12)10(13)11(5)17-7(3)15/h4,8-11H,1-3H3/t8-,9+,10-,11-/m1/s1.
What are the key properties of [(1R,4R,5S,6S)-4-acetyloxy-5,6-dibromo-3-methylcyclohex-2-en-1-yl] acetate?
[(1R,4R,5S,6S)-4-acetyloxy-5,6-dibromo-3-methylcyclohex-2-en-1-yl] acetate has a molecular weight of 370.04 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R,5S,6S)-4-acetyloxy-5,6-dibromo-3-methylcyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 15529461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).