4-Phenyl-6-O-malonylglucoside
Basic information
- CAS
104932-60-7- Standard SMILES
O=C(O)CC(=O)OC[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O- InChIKey
WROCAMQDRXZFKS-SWMGHYKJSA-N- Molecular formula
- C15H18O9
- Average molar mass
- 342.3 g/mol
- Monoisotopic mass
- 342.09508215
Overview
structure given in first source
Names & identifiers
- Preferred name
- 4-Phenyl-6-O-malonylglucoside
- IUPAC
- 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-phenoxyoxan-2-yl]methoxy]propanoic acid
- English name
- 4-phenyl-6-O-malonylglucoside
- Molecular formula
- C15H18O9
- Molecular weight
- 342.3
Names & synonyms
4-Phenyl-6-O-malonylglucoside104932-60-74-Phenyl-6-O-malonyl-beta-D-glucopyranosideDTXSID10146842RefChem:100361DTXCID00693333-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-phenoxyoxan-2-yl]methoxy]propanoic acidPhenyl 6-O-(carboxyacetyl)-beta-D-glucopyranosidebeta-D-Glucopyranoside, phenyl, 6-(hydrogen propanedioate)
Database identifiers
- CAS
104932-60-7- PubChem CID
- 128708
- DTXSID
DTXSID10146842- Nikkaji
- J753.380B
Properties
Computed structural properties
- XLogP
- -1.2
- Topological polar surface area
- 143 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 7
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 435
Physicochemical properties
- Boiling point
- 605.198 · 605.198±55.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.51 · 1.510±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 2.697 · 2.697±0.32(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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