6-Hydroxy-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-4-methoxy-5-methyl-1-benzofuran-3-one
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Basic information
- CAS
193552-54-4- Standard SMILES
COc1ccc(C=C2Oc3cc(O)c(C)c(OC)c3C2=O)cc1O- InChIKey
IEOVAYFLORPJRQ-UHFFFAOYSA-N- Molecular formula
- C18H16O6
- Average molar mass
- 328.3 g/mol
- Monoisotopic mass
- 328.09468823
Overview
6-Hydroxy-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-4-methoxy-5-methyl-1-benzofuran-3-one has been reported in Cyperus capitatus with data available.
Names & identifiers
- Preferred name
- 6-Hydroxy-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-4-methoxy-5-methyl-1-benzofuran-3-one
- IUPAC
- 6-hydroxy-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-4-methoxy-5-methyl-1-benzofuran-3-one
- English name
- 3(2H)-Benzofuranone, 6-hydroxy-2-[(3-hydroxy-4-methoxyphenyl)methylene]-4-methoxy-5-methyl-
- Molecular formula
- C18H16O6
- Molecular weight
- 328.32
Names & synonyms
IsovanillinImpurity1Isovanillin Related Compound 13(2H)-Benzofuranone, 6-hydroxy-2-[(3-hydroxy-4-methoxyphenyl)methylene]-4-methoxy-5-methyl-
Database identifiers
- CAS
193552-54-4- PubChem CID
- 74819322
Properties
Computed structural propertiesFilling in
- XLogP
- 3.2
- Topological polar surface area
- 85.2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 3
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 504
Physicochemical properties
- Boiling point
- 609.7 · 609.7±55.0 °C(Predicted)
- Density
- 1.397 · 1.397±0.06 g/cm3(Predicted)
- pka
- 6.36 · 6.36±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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