[(1S,2Z,3R,5R)-5-bromo-2-(2-bromoethylidene)-3-chloro-4,4-dimethylcyclohexyl] acetate

C12H17Br2ClO2 — CID 11246235

IUPAC[(1S,2Z,3R,5R)-5-bromo-2-(2-bromoethylidene)-3-chloro-4,4-dimethylcyclohexyl] acetate
SMILESCC(=O)O[C@H]1C[C@@H](Br)C(C)(C)[C@H](Cl)/C1=C\CBr
InChIInChI=1S/C12H17Br2ClO2/c1-7(16)17-9-6-10(14)12(2,3)11(15)8(9)4-5-13/h4,9-11H,5-6H2,1-3H3/b8-4-/t9-,10+,11+/m0/s1
InChIKeyBURJCSPPDZTXBA-ASUSNTEUSA-N
MW388.53 g/mol
LogP4.04
Rot. Bonds2

About [(1S,2Z,3R,5R)-5-bromo-2-(2-bromoethylidene)-3-chloro-4,4-dimethylcyclohexyl] acetate

[(1S,2Z,3R,5R)-5-bromo-2-(2-bromoethylidene)-3-chloro-4,4-dimethylcyclohexyl] acetate (PubChem CID 11246235) has the molecular formula C12H17Br2ClO2 and a molecular weight of 388.53 g/mol. Its IUPAC name is [(1S,2Z,3R,5R)-5-bromo-2-(2-bromoethylidene)-3-chloro-4,4-dimethylcyclohexyl] acetate.

Molecular Properties

Compound Name[(1S,2Z,3R,5R)-5-bromo-2-(2-bromoethylidene)-3-chloro-4,4-dimethylcyclohexyl] acetate
PubChem CID11246235
Molecular FormulaC12H17Br2ClO2
Molecular Weight388.53 g/mol
Exact Mass385.93
IUPAC Name[(1S,2Z,3R,5R)-5-bromo-2-(2-bromoethylidene)-3-chloro-4,4-dimethylcyclohexyl] acetate
SMILESCC(=O)O[C@H]1C[C@@H](Br)C(C)(C)[C@H](Cl)/C1=C\CBr
InChIInChI=1S/C12H17Br2ClO2/c1-7(16)17-9-6-10(14)12(2,3)11(15)8(9)4-5-13/h4,9-11H,5-6H2,1-3H3/b8-4-/t9-,10+,11+/m0/s1
InChIKeyBURJCSPPDZTXBA-ASUSNTEUSA-N
XLogP4.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
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'}

Analyze [(1S,2Z,3R,5R)-5-bromo-2-(2-bromoethylidene)-3-chloro-4,4-dimethylcyclohexyl] acetate with MolForge

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Related Compounds

Chondrocole A
CID 21603634
(4R,6R,7aS)-6-bromo-4-chloro-5,5-dimethyl-4,6,7,7a-tetrahydro-2H-1-benzofuran
CID 163087656
(4S,6S,7aR)-6-bromo-4-chloro-5,5-dimethyl-4,6,7,7a-tetrahydro-1-benzofuran-2-one
CID 21631031
[(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
6-bromo-4-chloro-5,5-dimethyl-4,6,7,7a-tetrahydro-2H-1-benzofuran
CID 73799034
[(1R,5S)-5-bromo-2-(2-bromo-1-chloroethyl)-4,4-dimethylcyclohex-2-en-1-yl] acetate
CID 21767880
4-bromo-6-chloro-5,5-dimethyl-4,6,7,7a-tetrahydro-2H-1-benzofuran
CID 23426907
[5-Bromo-2-(1-bromo-2-chloroethyl)-4,4-dimethylcyclohex-2-en-1-yl] acetate
CID 72747754
[5-Bromo-2-(2-bromoethylidene)-3-chloro-4,4-dimethylcyclohexyl] acetate
CID 72767434
6-Bromo-4-chloro-5,5-dimethyl-4,6,7,7a-tetrahydro-1-benzofuran-2-one
CID 73815076
[(1S,5S)-5-bromo-2-(1-bromo-2-chloroethyl)-4,4-dimethylcyclohex-2-en-1-yl] acetate
CID 101756913

Frequently Asked Questions

What is the IUPAC name of [(1S,2Z,3R,5R)-5-bromo-2-(2-bromoethylidene)-3-chloro-4,4-dimethylcyclohexyl] acetate?
The IUPAC name of [(1S,2Z,3R,5R)-5-bromo-2-(2-bromoethylidene)-3-chloro-4,4-dimethylcyclohexyl] acetate (CID 11246235) is [(1S,2Z,3R,5R)-5-bromo-2-(2-bromoethylidene)-3-chloro-4,4-dimethylcyclohexyl] acetate.
What is the SMILES notation for [(1S,2Z,3R,5R)-5-bromo-2-(2-bromoethylidene)-3-chloro-4,4-dimethylcyclohexyl] acetate?
The canonical SMILES for [(1S,2Z,3R,5R)-5-bromo-2-(2-bromoethylidene)-3-chloro-4,4-dimethylcyclohexyl] acetate is CC(=O)O[C@H]1C[C@@H](Br)C(C)(C)[C@H](Cl)/C1=C\CBr.
What is the InChIKey of [(1S,2Z,3R,5R)-5-bromo-2-(2-bromoethylidene)-3-chloro-4,4-dimethylcyclohexyl] acetate?
The InChIKey is BURJCSPPDZTXBA-ASUSNTEUSA-N. The full InChI is InChI=1S/C12H17Br2ClO2/c1-7(16)17-9-6-10(14)12(2,3)11(15)8(9)4-5-13/h4,9-11H,5-6H2,1-3H3/b8-4-/t9-,10+,11+/m0/s1.
What are the key properties of [(1S,2Z,3R,5R)-5-bromo-2-(2-bromoethylidene)-3-chloro-4,4-dimethylcyclohexyl] acetate?
[(1S,2Z,3R,5R)-5-bromo-2-(2-bromoethylidene)-3-chloro-4,4-dimethylcyclohexyl] acetate has a molecular weight of 388.53 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2Z,3R,5R)-5-bromo-2-(2-bromoethylidene)-3-chloro-4,4-dimethylcyclohexyl] acetate is sourced from PubChem (CID 11246235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).