[(1S)-1-[(5R)-4-bromo-5-(dibromomethyl)-5-methoxy-2-oxofuran-3-yl]butyl] acetate

C12H15Br3O5 — CID 162959838

IUPAC[(1S)-1-[(5R)-4-bromo-5-(dibromomethyl)-5-methoxy-2-oxofuran-3-yl]butyl] acetate
SMILESCCC[C@H](OC(C)=O)C1=C(Br)[C@](OC)(C(Br)Br)OC1=O
InChIInChI=1S/C12H15Br3O5/c1-4-5-7(19-6(2)16)8-9(13)12(18-3,11(14)15)20-10(8)17/h7,11H,4-5H2,1-3H3/t7-,12+/m0/s1
InChIKeyMSGJXJIOEUCWTA-JVXZTZIISA-N
MW478.96 g/mol
LogP3.38
Rot. Bonds6

About [(1S)-1-[(5R)-4-bromo-5-(dibromomethyl)-5-methoxy-2-oxofuran-3-yl]butyl] acetate

[(1S)-1-[(5R)-4-bromo-5-(dibromomethyl)-5-methoxy-2-oxofuran-3-yl]butyl] acetate (PubChem CID 162959838) has the molecular formula C12H15Br3O5 and a molecular weight of 478.96 g/mol. Its IUPAC name is [(1S)-1-[(5R)-4-bromo-5-(dibromomethyl)-5-methoxy-2-oxofuran-3-yl]butyl] acetate.

Molecular Properties

Compound Name[(1S)-1-[(5R)-4-bromo-5-(dibromomethyl)-5-methoxy-2-oxofuran-3-yl]butyl] acetate
PubChem CID162959838
Molecular FormulaC12H15Br3O5
Molecular Weight478.96 g/mol
Exact Mass475.85
IUPAC Name[(1S)-1-[(5R)-4-bromo-5-(dibromomethyl)-5-methoxy-2-oxofuran-3-yl]butyl] acetate
SMILESCCC[C@H](OC(C)=O)C1=C(Br)[C@](OC)(C(Br)Br)OC1=O
InChIInChI=1S/C12H15Br3O5/c1-4-5-7(19-6(2)16)8-9(13)12(18-3,11(14)15)20-10(8)17/h7,11H,4-5H2,1-3H3/t7-,12+/m0/s1
InChIKeyMSGJXJIOEUCWTA-JVXZTZIISA-N
XLogP3.38
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.96
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S)-1-[(5R)-4-bromo-5-(dibromomethyl)-5-methoxy-2-oxofuran-3-yl]butyl] 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

[(1R)-1-[(5Z)-4-bromo-5-(bromomethylene)-2-oxo-3-furyl]butyl] acetate
CID 6475695
[(1R)-1-[4-bromo-5-(dibromomethylidene)-2-oxofuran-3-yl]butyl] acetate
CID 21729105
[(1R)-1-[(5R)-4-bromo-5-(iodomethyl)-5-methoxy-2-oxo-3-furyl]butyl] acetate
CID 479936
Acetoxyfimbrolide
CID 10090405
(5R)-4-bromo-3-[(1R)-1-hydroxybutyl]-5-(iodomethyl)-5-methoxyfuran-2-one
CID 21773478
(5S)-4-bromo-3-[(1R)-1-hydroxybutyl]-5-(iodomethyl)-5-methoxyfuran-2-one
CID 21773479
[(1R)-1-[(5S)-4-bromo-5-methoxy-5-methyl-2-oxofuran-3-yl]butyl] acetate
CID 21773480
[(1R)-1-[(5S)-4-bromo-5-(dibromomethyl)-5-methoxy-2-oxofuran-3-yl]butyl] acetate
CID 21773482
[(1R)-1-[(5R)-4-bromo-5-methoxy-5-methyl-2-oxofuran-3-yl]butyl] acetate
CID 21773483
4-Bromo-3-butyl-5-(dibromomethyl)-5-methoxyfuran-2-one
CID 44583890
[(1R)-1-[(5R)-4-bromo-5-(dibromomethyl)-5-methoxy-2-oxofuran-3-yl]butyl] acetate
CID 21773481
3-(1-Acetoxybutyl)-4-bromo-5-bromo-methylene-2(5h)-furanone
CID 11057673

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(5R)-4-bromo-5-(dibromomethyl)-5-methoxy-2-oxofuran-3-yl]butyl] acetate?
The IUPAC name of [(1S)-1-[(5R)-4-bromo-5-(dibromomethyl)-5-methoxy-2-oxofuran-3-yl]butyl] acetate (CID 162959838) is [(1S)-1-[(5R)-4-bromo-5-(dibromomethyl)-5-methoxy-2-oxofuran-3-yl]butyl] acetate.
What is the SMILES notation for [(1S)-1-[(5R)-4-bromo-5-(dibromomethyl)-5-methoxy-2-oxofuran-3-yl]butyl] acetate?
The canonical SMILES for [(1S)-1-[(5R)-4-bromo-5-(dibromomethyl)-5-methoxy-2-oxofuran-3-yl]butyl] acetate is CCC[C@H](OC(C)=O)C1=C(Br)[C@](OC)(C(Br)Br)OC1=O.
What is the InChIKey of [(1S)-1-[(5R)-4-bromo-5-(dibromomethyl)-5-methoxy-2-oxofuran-3-yl]butyl] acetate?
The InChIKey is MSGJXJIOEUCWTA-JVXZTZIISA-N. The full InChI is InChI=1S/C12H15Br3O5/c1-4-5-7(19-6(2)16)8-9(13)12(18-3,11(14)15)20-10(8)17/h7,11H,4-5H2,1-3H3/t7-,12+/m0/s1.
What are the key properties of [(1S)-1-[(5R)-4-bromo-5-(dibromomethyl)-5-methoxy-2-oxofuran-3-yl]butyl] acetate?
[(1S)-1-[(5R)-4-bromo-5-(dibromomethyl)-5-methoxy-2-oxofuran-3-yl]butyl] acetate has a molecular weight of 478.96 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(5R)-4-bromo-5-(dibromomethyl)-5-methoxy-2-oxofuran-3-yl]butyl] acetate is sourced from PubChem (CID 162959838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).