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6-(4-bromo-3-methylbut-2-enyl)-5-methoxy-7-(1-methoxyethoxymethoxy)-4-methyl-3H-2-benzofuran-1-one (HCID 67019129)|Huagongshe
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Compound
6-(4-bromo-3-methylbut-2-enyl)-5-methoxy-7-(1-methoxyethoxymethoxy)-4-methyl-3H-2-benzofuran-1-one
HCID
67019129
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Reactions
Basic information
Names & identifiers
Properties
Related reactions
Compound notes
Substructure search
Find similar structures
Basic information
Standard SMILES
COc1c(C)c2c(c(OCOC(C)OC)c1CC=C(C)CBr)C(=O)OC2
InChIKey
NVDVCBSZLSQFPG-UHFFFAOYSA-N
Molecular formula
C19H25BrO6
Average molar mass
429.3 g/mol
Monoisotopic mass
428.08345
Names & identifiers
Preferred name
6-(4-bromo-3-methylbut-2-enyl)-5-methoxy-7-(1-methoxyethoxymethoxy)-4-methyl-3H-2-benzofuran-1-one
IUPAC
6-(4-bromo-3-methylbut-2-enyl)-5-methoxy-7-(1-methoxyethoxymethoxy)-4-methyl-3H-2-benzofuran-1-one
Names & synonyms
SCHEMBL1401083
Database identifiers
PubChem CID
67019129
Properties
Computed structural properties
XLogP
4.1
Topological polar surface area
63.2 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
6
Rotatable bonds
9
Heavy atoms
26
Formal charge
0
Complexity
496
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Related reactions
4 records
New reaction record
All
As reactant
As product
As reagent
As catalyst
As solvent
HRID
824379
As reactant
Test data from https://doi.org/10.1039/C8SC04228D
HRID
834130
As product
Test data from https://doi.org/10.1039/C8SC04228D
HRID
1145098
As reactant
Training data from https://doi.org/10.1039/C8SC04228D (7/10)
HRID
2318438
As reactant
Training data from https://doi.org/10.1039/C8SC04228D (10/10)
Compound notes
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