dalbergion 4'-O-glucopyranoside
Basic information
- CAS
160206-04-2- Standard SMILES
O=C1c2c(O)cc(O)cc2OCC1c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O- InChIKey
SLPFAONKVXHOCP-KAICPEJPSA-N- Molecular formula
- C21H22O11
- Average molar mass
- 450.4 g/mol
- Monoisotopic mass
- 450.11621151
Overview
isolated from root bark of Ormosia monosperma; structure in first source
Names & identifiers
- Preferred name
- dalbergion 4'-O-glucopyranoside
- IUPAC
- 5,7-dihydroxy-3-[2-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one
- English name
- dalbergion 4'-O-glucopyranoside
- Molecular formula
- C21H22O11
- Molecular weight
- 450.39
Names & synonyms
160206-04-2Dalbergion 4'-O-glucopyranosideDalbergio-di-n 4'-O-glucopyranosideRefChem:130779DTXSID509362494-(5,7-Dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl)-3-hydroxyphenyl hexopyranoside4-(5,7-Dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl)-3-hydroxyphenyl beta-D-glucopyranoside4H-1-Benzopyran-4-one, 3-[4-(β-D-glucopyranosyloxy)-2-hydroxyphenyl]-2,3-dihydro-5,7-dihydroxy- (9CI)
Database identifiers
- CAS
160206-04-2- PubChem CID
- 190949
- DTXSID
DTXSID50936249- Nikkaji
- J623.019I
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 186 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 4
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 662
Physicochemical properties
- Boiling point
- 776.2 · 776.2±60.0 °C(Predicted)
- Density
- 1.665 · 1.665±0.06 g/cm3(Predicted)
- pka
- 7.49 · 7.49±0.40(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…