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

C12H18BrClO3 — CID 101410307

IUPAC[(1S,5R)-5-bromo-2-[(1R)-2-chloro-1-hydroxyethyl]-4,4-dimethylcyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H](Br)C(C)(C)C=C1[C@@H](O)CCl
InChIInChI=1S/C12H18BrClO3/c1-7(15)17-10-4-11(13)12(2,3)5-8(10)9(16)6-14/h5,9-11,16H,4,6H2,1-3H3/t9-,10-,11+/m0/s1
InChIKeyBHXAZJOOTJJKIV-GARJFASQSA-N
MW325.63 g/mol
LogP2.64
Rot. Bonds3

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

[(1S,5R)-5-bromo-2-[(1R)-2-chloro-1-hydroxyethyl]-4,4-dimethylcyclohex-2-en-1-yl] acetate (PubChem CID 101410307) has the molecular formula C12H18BrClO3 and a molecular weight of 325.63 g/mol. Its IUPAC name is [(1S,5R)-5-bromo-2-[(1R)-2-chloro-1-hydroxyethyl]-4,4-dimethylcyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,5R)-5-bromo-2-[(1R)-2-chloro-1-hydroxyethyl]-4,4-dimethylcyclohex-2-en-1-yl] acetate
PubChem CID101410307
Molecular FormulaC12H18BrClO3
Molecular Weight325.63 g/mol
Exact Mass324.01
IUPAC Name[(1S,5R)-5-bromo-2-[(1R)-2-chloro-1-hydroxyethyl]-4,4-dimethylcyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@H]1C[C@@H](Br)C(C)(C)C=C1[C@@H](O)CCl
InChIInChI=1S/C12H18BrClO3/c1-7(15)17-10-4-11(13)12(2,3)5-8(10)9(16)6-14/h5,9-11,16H,4,6H2,1-3H3/t9-,10-,11+/m0/s1
InChIKeyBHXAZJOOTJJKIV-GARJFASQSA-N
XLogP2.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.63
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1S,5R)-5-bromo-2-[(1R)-2-chloro-1-hydroxyethyl]-4,4-dimethylcyclohex-2-en-1-yl] acetate with MolForge

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Related Compounds

(1S,5R)-5-bromo-2-[(1R)-2-chloro-1-hydroxyethyl]-4,4-dimethylcyclohex-2-en-1-ol
CID 163007049
(1R,5R)-5-bromo-2-[(1S)-2-chloro-1-hydroxyethyl]-4,4-dimethylcyclohex-2-en-1-ol
CID 163194640
[(E,6R,7S)-6-bromo-7-chloro-8-hydroxy-3,7-dimethyloct-2-enyl] acetate
CID 134959522
[(1R,5S)-5-bromo-2-[(1S)-1-bromo-2-chloroethyl]-4,4-dimethylcyclohex-2-en-1-yl] acetate
CID 11200074
[(1R,5S)-5-bromo-2-[(1R)-1-bromo-2-chloroethyl]-4,4-dimethylcyclohex-2-en-1-yl] acetate
CID 11292185
[(1R,5S)-5-bromo-2-[(1R)-1,2-dichloroethyl]-4,4-dimethylcyclohex-2-en-1-yl] acetate
CID 11198705
[(1R,5S)-5-bromo-2-(2-bromo-1-chloroethyl)-4,4-dimethylcyclohex-2-en-1-yl] acetate
CID 21767880
(1S,5S)-5-bromo-2-(2-chloro-1-hydroxyethyl)-4,4-dimethylcyclohex-2-en-1-ol
CID 23424862
[5-Bromo-2-(1-bromo-2-chloroethyl)-4,4-dimethylcyclohex-2-en-1-yl] acetate
CID 72747754
5-Bromo-2-(2-chloro-1-hydroxyethyl)-4,4-dimethylcyclohex-2-en-1-ol
CID 74051296
[5-Bromo-2-(1,2-dichloroethyl)-4,4-dimethylcyclohex-2-en-1-yl] acetate
CID 85432340
[(1R,5S)-5-bromo-2-[(1R)-2-chloro-1-hydroxyethyl]-4,4-dimethylcyclohex-2-en-1-yl] acetate
CID 101410308

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-5-bromo-2-[(1R)-2-chloro-1-hydroxyethyl]-4,4-dimethylcyclohex-2-en-1-yl] acetate?
The IUPAC name of [(1S,5R)-5-bromo-2-[(1R)-2-chloro-1-hydroxyethyl]-4,4-dimethylcyclohex-2-en-1-yl] acetate (CID 101410307) is [(1S,5R)-5-bromo-2-[(1R)-2-chloro-1-hydroxyethyl]-4,4-dimethylcyclohex-2-en-1-yl] acetate.
What is the SMILES notation for [(1S,5R)-5-bromo-2-[(1R)-2-chloro-1-hydroxyethyl]-4,4-dimethylcyclohex-2-en-1-yl] acetate?
The canonical SMILES for [(1S,5R)-5-bromo-2-[(1R)-2-chloro-1-hydroxyethyl]-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](O)CCl.
What is the InChIKey of [(1S,5R)-5-bromo-2-[(1R)-2-chloro-1-hydroxyethyl]-4,4-dimethylcyclohex-2-en-1-yl] acetate?
The InChIKey is BHXAZJOOTJJKIV-GARJFASQSA-N. The full InChI is InChI=1S/C12H18BrClO3/c1-7(15)17-10-4-11(13)12(2,3)5-8(10)9(16)6-14/h5,9-11,16H,4,6H2,1-3H3/t9-,10-,11+/m0/s1.
What are the key properties of [(1S,5R)-5-bromo-2-[(1R)-2-chloro-1-hydroxyethyl]-4,4-dimethylcyclohex-2-en-1-yl] acetate?
[(1S,5R)-5-bromo-2-[(1R)-2-chloro-1-hydroxyethyl]-4,4-dimethylcyclohex-2-en-1-yl] acetate has a molecular weight of 325.63 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-5-bromo-2-[(1R)-2-chloro-1-hydroxyethyl]-4,4-dimethylcyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 101410307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).