[(1R,5R)-5-bromo-2-[(1S)-1-bromo-2-chloroethyl]-4,4-dimethylcyclohex-2-en-1-yl] acetate

C12H17Br2ClO2 — CID 102397997

IUPAC[(1R,5R)-5-bromo-2-[(1S)-1-bromo-2-chloroethyl]-4,4-dimethylcyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H](Br)C(C)(C)C=C1[C@H](Br)CCl
InChIInChI=1S/C12H17Br2ClO2/c1-7(16)17-10-4-11(14)12(2,3)5-8(10)9(13)6-15/h5,9-11H,4,6H2,1-3H3/t9-,10-,11-/m1/s1
InChIKeyQXFISWVHGXXPPG-GMTAPVOTSA-N
MW388.53 g/mol
LogP4.04
Rot. Bonds3

About [(1R,5R)-5-bromo-2-[(1S)-1-bromo-2-chloroethyl]-4,4-dimethylcyclohex-2-en-1-yl] acetate

[(1R,5R)-5-bromo-2-[(1S)-1-bromo-2-chloroethyl]-4,4-dimethylcyclohex-2-en-1-yl] acetate (PubChem CID 102397997) has the molecular formula C12H17Br2ClO2 and a molecular weight of 388.53 g/mol. Its IUPAC name is [(1R,5R)-5-bromo-2-[(1S)-1-bromo-2-chloroethyl]-4,4-dimethylcyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R,5R)-5-bromo-2-[(1S)-1-bromo-2-chloroethyl]-4,4-dimethylcyclohex-2-en-1-yl] acetate
PubChem CID102397997
Molecular FormulaC12H17Br2ClO2
Molecular Weight388.53 g/mol
Exact Mass385.93
IUPAC Name[(1R,5R)-5-bromo-2-[(1S)-1-bromo-2-chloroethyl]-4,4-dimethylcyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H](Br)C(C)(C)C=C1[C@H](Br)CCl
InChIInChI=1S/C12H17Br2ClO2/c1-7(16)17-10-4-11(14)12(2,3)5-8(10)9(13)6-15/h5,9-11H,4,6H2,1-3H3/t9-,10-,11-/m1/s1
InChIKeyQXFISWVHGXXPPG-GMTAPVOTSA-N
XLogP4.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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,5S)-5-bromo-2-[(1R)-1-bromo-2-chloroethyl]-4,4-dimethylcyclohex-2-en-1-yl] acetate
CID 102398000
[(1R,5S)-5-bromo-2-[(1R)-1,2-dichloroethyl]-4,4-dimethylcyclohex-2-en-1-yl] acetate
CID 11198705
[(1S,2Z,3S,5R)-5-bromo-2-(2-bromoethylidene)-3-chloro-4,4-dimethylcyclohexyl] acetate
CID 102397993
[(1S,3S,4R,6S,7R,9S)-3,4,6,7,9-pentaacetyloxy-2,3,4,5,6,7,8,9-octahydro-1H-cyclopenta[e]-as-indacen-1-yl] acetate
CID 98504176
[(1S,3S)-3-methyl-2,3-dihydro-1H-inden-1-yl] acetate
CID 11961495
(3-chloro-2-bicyclo[2.2.1]hept-5-enyl) acetate
CID 66903254
[(5R,10R)-5-acetyloxy-5,6,7,8,9,10-hexahydrobenzo[8]annulen-10-yl] acetate
CID 102118384
[(1S,2R,4S,5S,7S)-5-hydroxy-7-(hydroxymethyl)-1,7-dimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 102353469
(7,7-dibromo-4-oxo-3-bicyclo[4.1.0]heptanyl) acetate
CID 86081564
(5R)-5-acetyloxy-3-oxocyclopentene-1-carboxylic acid
CID 131142787
[(1R,3S)-3-acetyloxy-5-bromocyclohexyl] acetate
CID 134901795
(3-bromo-7,7-dimethyl-2-bicyclo[4.1.1]oct-4-enyl) acetate
CID 121002561

Frequently Asked Questions

What is the IUPAC name of [(1R,5R)-5-bromo-2-[(1S)-1-bromo-2-chloroethyl]-4,4-dimethylcyclohex-2-en-1-yl] acetate?
The IUPAC name of [(1R,5R)-5-bromo-2-[(1S)-1-bromo-2-chloroethyl]-4,4-dimethylcyclohex-2-en-1-yl] acetate (CID 102397997) is [(1R,5R)-5-bromo-2-[(1S)-1-bromo-2-chloroethyl]-4,4-dimethylcyclohex-2-en-1-yl] acetate.
What is the SMILES notation for [(1R,5R)-5-bromo-2-[(1S)-1-bromo-2-chloroethyl]-4,4-dimethylcyclohex-2-en-1-yl] acetate?
The canonical SMILES for [(1R,5R)-5-bromo-2-[(1S)-1-bromo-2-chloroethyl]-4,4-dimethylcyclohex-2-en-1-yl] acetate is CC(=O)O[C@@H]1C[C@@H](Br)C(C)(C)C=C1[C@H](Br)CCl.
What is the InChIKey of [(1R,5R)-5-bromo-2-[(1S)-1-bromo-2-chloroethyl]-4,4-dimethylcyclohex-2-en-1-yl] acetate?
The InChIKey is QXFISWVHGXXPPG-GMTAPVOTSA-N. The full InChI is InChI=1S/C12H17Br2ClO2/c1-7(16)17-10-4-11(14)12(2,3)5-8(10)9(13)6-15/h5,9-11H,4,6H2,1-3H3/t9-,10-,11-/m1/s1.
What are the key properties of [(1R,5R)-5-bromo-2-[(1S)-1-bromo-2-chloroethyl]-4,4-dimethylcyclohex-2-en-1-yl] acetate?
[(1R,5R)-5-bromo-2-[(1S)-1-bromo-2-chloroethyl]-4,4-dimethylcyclohex-2-en-1-yl] acetate has a molecular weight of 388.53 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R)-5-bromo-2-[(1S)-1-bromo-2-chloroethyl]-4,4-dimethylcyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 102397997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).