[(E,2S,3R,7R)-7-acetyloxy-2,8-dibromo-1-chloro-2,6-dimethyloct-5-en-3-yl] acetate

C14H21Br2ClO4 — CID 10983201

IUPAC[(E,2S,3R,7R)-7-acetyloxy-2,8-dibromo-1-chloro-2,6-dimethyloct-5-en-3-yl] acetate
SMILESCC(=O)O[C@@H](CBr)/C(C)=C/C[C@@H](OC(C)=O)[C@](C)(Br)CCl
InChIInChI=1S/C14H21Br2ClO4/c1-9(12(7-15)20-10(2)18)5-6-13(21-11(3)19)14(4,16)8-17/h5,12-13H,6-8H2,1-4H3/b9-5+/t12-,13+,14+/m0/s1
InChIKeyFHIJOUQVIUMTLH-BGZGZZQCSA-N
MW448.58 g/mol
LogP3.97
Rot. Bonds8

About [(E,2S,3R,7R)-7-acetyloxy-2,8-dibromo-1-chloro-2,6-dimethyloct-5-en-3-yl] acetate

[(E,2S,3R,7R)-7-acetyloxy-2,8-dibromo-1-chloro-2,6-dimethyloct-5-en-3-yl] acetate (PubChem CID 10983201) has the molecular formula C14H21Br2ClO4 and a molecular weight of 448.58 g/mol. Its IUPAC name is [(E,2S,3R,7R)-7-acetyloxy-2,8-dibromo-1-chloro-2,6-dimethyloct-5-en-3-yl] acetate.

Molecular Properties

Compound Name[(E,2S,3R,7R)-7-acetyloxy-2,8-dibromo-1-chloro-2,6-dimethyloct-5-en-3-yl] acetate
PubChem CID10983201
Molecular FormulaC14H21Br2ClO4
Molecular Weight448.58 g/mol
Exact Mass445.95
IUPAC Name[(E,2S,3R,7R)-7-acetyloxy-2,8-dibromo-1-chloro-2,6-dimethyloct-5-en-3-yl] acetate
SMILESCC(=O)O[C@@H](CBr)/C(C)=C/C[C@@H](OC(C)=O)[C@](C)(Br)CCl
InChIInChI=1S/C14H21Br2ClO4/c1-9(12(7-15)20-10(2)18)5-6-13(21-11(3)19)14(4,16)8-17/h5,12-13H,6-8H2,1-4H3/b9-5+/t12-,13+,14+/m0/s1
InChIKeyFHIJOUQVIUMTLH-BGZGZZQCSA-N
XLogP3.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.58
LogP ≤ 53.97
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'}

Analyze [(E,2S,3R,7R)-7-acetyloxy-2,8-dibromo-1-chloro-2,6-dimethyloct-5-en-3-yl] 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

[(Z)-2,8,8-tribromo-1,7-dichloro-2,6-dimethyloct-5-en-3-yl] acetate
CID 76334216
[(E,2R,3R,7S)-2,8,8-tribromo-1,7-dichloro-2,6-dimethyloct-5-en-3-yl] acetate
CID 162892990
6,7-Dibromo-3-(chloromethyl)-7-methyl-2-octenyl acetate
CID 5468041
[6,7-Dibromo-3-(chloromethyl)-7-methyloct-2-enyl] acetate
CID 379047
[6,7-Dibromo-3-(chloromethyl)-7-methyloct-2-enyl] acetate
CID 379048
[(Z)-6,7-dibromo-3-(chloromethyl)-7-methyloct-2-enyl] acetate
CID 5468042
[(E)-6,7-dibromo-3-(chloromethyl)-7-methyloct-2-enyl] acetate
CID 5468043
[(Z)-6,7-dibromo-3-(chloromethyl)-7-methyloct-2-enyl] acetate
CID 6518121
[(2E,6E)-8-bromo-5-chloro-3,7-dimethylocta-2,6-dienyl] acetate
CID 9815152
[(E)-2,8,8-tribromo-1,7-dichloro-2,6-dimethyloct-5-en-3-yl] acetate
CID 10929234
(2,8,8-Tribromo-1,7-dichloro-2,6-dimethyloct-5-en-3-yl) acetate
CID 85319494

Frequently Asked Questions

What is the IUPAC name of [(E,2S,3R,7R)-7-acetyloxy-2,8-dibromo-1-chloro-2,6-dimethyloct-5-en-3-yl] acetate?
The IUPAC name of [(E,2S,3R,7R)-7-acetyloxy-2,8-dibromo-1-chloro-2,6-dimethyloct-5-en-3-yl] acetate (CID 10983201) is [(E,2S,3R,7R)-7-acetyloxy-2,8-dibromo-1-chloro-2,6-dimethyloct-5-en-3-yl] acetate.
What is the SMILES notation for [(E,2S,3R,7R)-7-acetyloxy-2,8-dibromo-1-chloro-2,6-dimethyloct-5-en-3-yl] acetate?
The canonical SMILES for [(E,2S,3R,7R)-7-acetyloxy-2,8-dibromo-1-chloro-2,6-dimethyloct-5-en-3-yl] acetate is CC(=O)O[C@@H](CBr)/C(C)=C/C[C@@H](OC(C)=O)[C@](C)(Br)CCl.
What is the InChIKey of [(E,2S,3R,7R)-7-acetyloxy-2,8-dibromo-1-chloro-2,6-dimethyloct-5-en-3-yl] acetate?
The InChIKey is FHIJOUQVIUMTLH-BGZGZZQCSA-N. The full InChI is InChI=1S/C14H21Br2ClO4/c1-9(12(7-15)20-10(2)18)5-6-13(21-11(3)19)14(4,16)8-17/h5,12-13H,6-8H2,1-4H3/b9-5+/t12-,13+,14+/m0/s1.
What are the key properties of [(E,2S,3R,7R)-7-acetyloxy-2,8-dibromo-1-chloro-2,6-dimethyloct-5-en-3-yl] acetate?
[(E,2S,3R,7R)-7-acetyloxy-2,8-dibromo-1-chloro-2,6-dimethyloct-5-en-3-yl] acetate has a molecular weight of 448.58 g/mol, XLogP of 3.97, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S,3R,7R)-7-acetyloxy-2,8-dibromo-1-chloro-2,6-dimethyloct-5-en-3-yl] acetate is sourced from PubChem (CID 10983201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).