4'-Hydroxy-7-methoxyflavan
Basic information
- CAS
27348-54-5- Standard SMILES
COc1ccc2c(c1)O[C@H](c1ccc(O)cc1)CC2- InChIKey
HQIYVJDLRVEGDX-HNNXBMFYSA-N- Molecular formula
- C16H16O3
- Average molar mass
- 256.3 g/mol
- Monoisotopic mass
- 256.10994437
Overview
4'-Hydroxy-7-methoxyflavan has been reported in Phanera retusa, Pancratium maritimum, and other organisms with data available.
Names & identifiers
- Preferred name
- 4'-Hydroxy-7-methoxyflavan
- IUPAC
- 4-[(2S)-7-methoxy-3,4-dihydro-2H-chromen-2-yl]phenol
- English name
- 4'-hydroxy-7-methoxyflavan
- Molecular formula
- C16H16O3
- Molecular weight
- 256.3
Names & synonyms
4'-Hydroxy-7-methoxyflavan4-[(2s)-7-methoxy-3,4-dihydro-2h-chromen-2-yl]phenol4-((2S)-7-methoxy-3,4-dihydro-2H-chromen-2-yl)phenol4-HMF cpdRefChem:91174927348-54-5(2s)-4'-hydroxy-7-methoxyflavan4'Flavanol, 7-methoxy-, (S)-(-)-orb1941210orb1991596CHEMBL1080979DTXSID20950058
Show more names
(2S)-4-Hydroxy-7-methoxyflavan4'-Hydroxy-7-methoxyflavan/(-)-4'-Hydroxy-7-methoxyflavanPhenol, 4-[(2S)-3,4-dihydro-7-methoxy-2H-1-benzopyran-2-yl]-
Phenol,4-[(2S)-3,4-dihydro-7-methoxy-2H-1-benzopyran-2-yl]-4-[(2S)-7-METHOXY-3,4-DIHYDRO-2H-1-BENZOPYRAN-2-YL]PHENOLHY-N10789LMPK12020234AKOS040735158FS-7828(S)-4-(7-methoxychroman-2-yl)phenolDA-49720
Database identifiers
- CAS
27348-54-5- PubChem CID
- 185609
- DTXSID
DTXSID20950058- ChEMBL
CHEMBL1080979- Nikkaji
- J1.497.403B
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 38.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 286
Experimental & physicochemical properties
LipidsPolyketides [PK] -> Flavonoids [PK12] -> Flavans, Flavanols and Leucoanthocyanidins [PK1202]
Physicochemical properties
- Melting point
- 146 · 146-148 °C
- Boiling point
- 432.843 · 432.843±45.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.198 · 1.198±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 9.786 · 9.786±0.30(predicted)
Chemistry & industry
Applications
Uses(2S)-4'-Hydroxy-7-methoxyflavan is a Flavan. Flavan (4′-hydroxy-7-methoxyflavan) showed an important cytotoxic effect on human leukemic Molt 4 cells[1].
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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