Basic information
- CAS
10493-01-3- Standard SMILES
COc1ccc(C2CC(O)c3c(OC)cc(OC)cc3O2)cc1- InChIKey
XCMICCXLNOOUBF-UHFFFAOYSA-N- Molecular formula
- C18H20O5
- Average molar mass
- 316.3 g/mol
Overview
4-Hydroxy-5,7,4'-trimethoxyflavan is an ether and a member of flavonoids.
Names & identifiers
- Preferred name
- 4-Hydroxy-5,7,4'-trimethoxyflavan
- IUPAC
- 5,7-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-4-ol
- English name
- 3,4-Dihydro-5,7-dimethoxy-2-(4-methoxyphenyl)-2H-1-benzopyran-4-ol
- Molecular formula
- C18H20O5
- Molecular weight
- 316.35
Names & synonyms
4-Hydroxy-5,7,4'-trimethoxyflavan5,7-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-4-ol10493-01-33,4-Dihydro-5,7-dimethoxy-2-(4-methoxyphenyl)-2H-1-benzopyran-4-olSCHEMBL4823047CHEMBL1088701CHEBI:187260XCMICCXLNOOUBF-UHFFFAOYSA-NLMPK120201732H-1-Benzopyran-4-ol, 3,4-dihydro-5,7-dimethoxy-2-(4-methoxyphenyl)-5,7-Dimethoxy-2-(4-methoxyphenyl)-4-chromanol #
Database identifiers
- CAS
10493-01-3- ChEMBL
CHEMBL1088701- ChEBI
CHEBI:187260- Nikkaji
- J144.321F
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 57.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 368
Experimental & physicochemical properties
LipidsPolyketides [PK] -> Flavonoids [PK12] -> Flavans, Flavanols and Leucoanthocyanidins [PK1202]
Physicochemical properties
- Melting point
- 159 · 159-159.5 °C
- Boiling point
- 477.1 · 477.1±45.0 °C(Predicted)
- Density
- 1.214 · 1.214±0.06 g/cm3(Predicted)
- pka
- 13.41 · 13.41±0.40(Predicted)
Chemistry & industry
Additional notes
DefinitionChEBI: 4-Hydroxy-5,7,4'-trimethoxyflavan is a member of flavonoids and an ether.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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