Dianthoside
Basic information
- CAS
20847-13-6- Standard SMILES
Cc1occc(=O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O- InChIKey
YGSIRXHFAUFUEJ-GPTQDWHKSA-N- Molecular formula
- C12H16O8
- Average molar mass
- 288.25 g/mol
- Monoisotopic mass
- 288.08451746
Overview
2-Methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyran-4-one is a glycoside.
Names & identifiers
- Preferred name
- Dianthoside
- IUPAC
- 2-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyran-4-one
- English name
- 4H-Pyran-4-one, 3-(β-D-glucopyranosyloxy)-2-methyl-
- Molecular formula
- C12H16O8
- Molecular weight
- 288.25
Names & synonyms
Dianthoside20847-13-6DTXSID2013183052-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyran-4-one2-methyl-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxypyran-4-oneRefChem:1083270DTXCID901748117maltol glucoside4H-Pyran-4-one, 3-(beta-D-glucopyranosyloxy)-2-methyl-maltol-3-O-beta-D-glucosideCHEMBL485278orb2279400
Show more names
4H-Pyran-4-one, 3-(β-D-glucopyranosyloxy)-2-methyl-
SCHEMBL9986099CHEBI:181092AKOS040735373NCGC00385684-01MM182731T1253802-Methyl-4H-pyran-4-one-3-O-?-D-glucopyranoside2-Methyl-4-oxo-4H-pyran-3-yl beta-D-glucopyranoside
Database identifiers
- CAS
20847-13-6- PubChem CID
- 5316639
- DTXSID
DTXSID201318305- ChEMBL
CHEMBL485278- ChEBI
CHEBI:181092- Nikkaji
Properties
Computed structural properties
- XLogP
- -1.4
- Topological polar surface area
- 126 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 3
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 443
Physicochemical properties
- Melting point
- 132 °C · 132 °C
- Boiling point
- 599.2 · 599.2±50.0 °C(Predicted)
- Density
- 1.56 · 1.56±0.1 g/cm3(Predicted)
- pka
- 12.74 · 12.74±0.70(Predicted)
Chemistry & industry
Additional notes
DefinitionChEBI: 2-Methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyran-4-one is a glycoside.
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