[(E,6R,7S)-6-bromo-7-chloro-8-hydroxy-3,7-dimethyloct-2-enyl] acetate

C12H20BrClO3 — CID 134959522

IUPAC[(E,6R,7S)-6-bromo-7-chloro-8-hydroxy-3,7-dimethyloct-2-enyl] acetate
SMILESCC(=O)OC/C=C(\C)CC[C@@H](Br)[C@@](C)(Cl)CO
InChIInChI=1S/C12H20BrClO3/c1-9(6-7-17-10(2)16)4-5-11(13)12(3,14)8-15/h6,11,15H,4-5,7-8H2,1-3H3/b9-6+/t11-,12+/m1/s1
InChIKeyUAZCSVCQKGWGIG-FIRGKKCLSA-N
MW327.65 g/mol
LogP3.03
Rot. Bonds7

About [(E,6R,7S)-6-bromo-7-chloro-8-hydroxy-3,7-dimethyloct-2-enyl] acetate

[(E,6R,7S)-6-bromo-7-chloro-8-hydroxy-3,7-dimethyloct-2-enyl] acetate (PubChem CID 134959522) has the molecular formula C12H20BrClO3 and a molecular weight of 327.65 g/mol. Its IUPAC name is [(E,6R,7S)-6-bromo-7-chloro-8-hydroxy-3,7-dimethyloct-2-enyl] acetate.

Molecular Properties

Compound Name[(E,6R,7S)-6-bromo-7-chloro-8-hydroxy-3,7-dimethyloct-2-enyl] acetate
PubChem CID134959522
Molecular FormulaC12H20BrClO3
Molecular Weight327.65 g/mol
Exact Mass326.03
IUPAC Name[(E,6R,7S)-6-bromo-7-chloro-8-hydroxy-3,7-dimethyloct-2-enyl] acetate
SMILESCC(=O)OC/C=C(\C)CC[C@@H](Br)[C@@](C)(Cl)CO
InChIInChI=1S/C12H20BrClO3/c1-9(6-7-17-10(2)16)4-5-11(13)12(3,14)8-15/h6,11,15H,4-5,7-8H2,1-3H3/b9-6+/t11-,12+/m1/s1
InChIKeyUAZCSVCQKGWGIG-FIRGKKCLSA-N
XLogP3.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.65
LogP ≤ 53.03
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 [(E,6R,7S)-6-bromo-7-chloro-8-hydroxy-3,7-dimethyloct-2-enyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(E,6R)-6-bromo-7-chloro-3,7-dimethyloct-2-enyl] acetate
CID 132551744
[(E)-7-chloro-6-hydroxy-3,7-dimethyloct-2-enyl] acetate
CID 10988656
[(E)-6-bromo-7-chloro-3,7-dimethyloct-2-enyl] acetate
CID 11335927
[(1S,5R)-5-bromo-2-[(1R)-2-chloro-1-hydroxyethyl]-4,4-dimethylcyclohex-2-en-1-yl] acetate
CID 101410307
[(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 [(E,6R,7S)-6-bromo-7-chloro-8-hydroxy-3,7-dimethyloct-2-enyl] acetate?
The IUPAC name of [(E,6R,7S)-6-bromo-7-chloro-8-hydroxy-3,7-dimethyloct-2-enyl] acetate (CID 134959522) is [(E,6R,7S)-6-bromo-7-chloro-8-hydroxy-3,7-dimethyloct-2-enyl] acetate.
What is the SMILES notation for [(E,6R,7S)-6-bromo-7-chloro-8-hydroxy-3,7-dimethyloct-2-enyl] acetate?
The canonical SMILES for [(E,6R,7S)-6-bromo-7-chloro-8-hydroxy-3,7-dimethyloct-2-enyl] acetate is CC(=O)OC/C=C(\C)CC[C@@H](Br)[C@@](C)(Cl)CO.
What is the InChIKey of [(E,6R,7S)-6-bromo-7-chloro-8-hydroxy-3,7-dimethyloct-2-enyl] acetate?
The InChIKey is UAZCSVCQKGWGIG-FIRGKKCLSA-N. The full InChI is InChI=1S/C12H20BrClO3/c1-9(6-7-17-10(2)16)4-5-11(13)12(3,14)8-15/h6,11,15H,4-5,7-8H2,1-3H3/b9-6+/t11-,12+/m1/s1.
What are the key properties of [(E,6R,7S)-6-bromo-7-chloro-8-hydroxy-3,7-dimethyloct-2-enyl] acetate?
[(E,6R,7S)-6-bromo-7-chloro-8-hydroxy-3,7-dimethyloct-2-enyl] acetate has a molecular weight of 327.65 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,6R,7S)-6-bromo-7-chloro-8-hydroxy-3,7-dimethyloct-2-enyl] acetate is sourced from PubChem (CID 134959522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).