(2R,3S)-2-(3,4-Dihydroxyphenyl)-3-methoxychroman-5,7-diol
Basic information
- CAS
87367-19-9- Standard SMILES
COC1Cc2c(O)cc(O)cc2OC1c1ccc(O)c(O)c1- InChIKey
PDHSAQOQVUXZGQ-UHFFFAOYSA-N- Molecular formula
- C16H16O6
- Average molar mass
- 304.29 g/mol
- Monoisotopic mass
- 304.09468823
Overview
See also: Meciadanol (annotation moved to).
Names & identifiers
- Preferred name
- (2R,3S)-2-(3,4-Dihydroxyphenyl)-3-methoxychroman-5,7-diol
- IUPAC
- 2-(3,4-dihydroxyphenyl)-3-methoxy-3,4-dihydro-2H-chromene-5,7-diol
- English name
- 3-O-methylcatechin
- Molecular formula
- C16H16O6
- Molecular weight
- 304.3
Names & synonyms
2-(3,4-dihydroxyphenyl)-3-methoxychroman-5,7-diol2-(3,4-Dihydroxyphenyl)-3-methoxy-3,4-dihydro-2H-1-benzopyran-5,7-diol(2R,3S)-2-(3,4-Dihydroxyphenyl)-3-methoxychroman-5,7-diol87367-19-9SCHEMBL790769SCHEMBL29929253(2R,3S)-2-(3,4-DIHYDROXYPHENYL)-3-METHOXY-3,4-DIHYDRO-2H-1-BENZOPYRAN-5,7-DIOLZINC000016543-methoxy-5,7,3',4'-tetrahydroxyflavan3-MthfMECIADONOL3-O-methylcatechin
Show more names
3457TETRAHYDROXY3METHOXYFLAVAN2-Methoxy-5,7,3',4'-tetrahydroxyflavan2H-1-Benzopyran-5,7-diol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-3-methoxy-
Database identifiers
- CAS
87367-19-9- PubChem CID
- 47610
- Nikkaji
- J3.034.683A
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 99.4 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 378
Physicochemical properties
- Melting point
- 156 °C · >156°C (dec.)
- Boiling point
- 578.517 · 578.517±50.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.535 · 1.535±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- storage temp.
- Refrigerator, under inert atmosphere
- solubility
- Acetone (Slightly, Sonicated), DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 9.536 · 9.536±0.10(predicted)
- color
- White to Off-White
Chemistry & industry
Applications
UsesA metabolite of (+)-Catechin, a major polyphenol in many fruits and vegetables.
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…