(2S,3R,4R,5S,6R)-2-(3-(4-Ethoxybenzyl)phenyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
Basic information
- CAS
2452300-89-7- Standard SMILES
CCOc1ccc(Cc2cccc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1- InChIKey
HHFUVJANCPRMHI-ADAARDCZSA-N- Molecular formula
- C21H26O6
- Average molar mass
- 374.4 g/mol
- Monoisotopic mass
- 374.17293854
Names & identifiers
- Preferred name
- (2S,3R,4R,5S,6R)-2-(3-(4-Ethoxybenzyl)phenyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
- IUPAC
- (2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
- English name
- (2S,3R,4R,5S,6R)-2-(3-(4-ethoxybenzyl)phenyl)-6-(hydroxyl methyl)tetrahydro-2H-pyran-3,4,5-triol
- Molecular formula
- C21H26O6
- Molecular weight
- 374.42754
Names & synonyms
2452300-89-7(2S,3R,4R,5S,6R)-2-(3-(4-Ethoxybenzyl)phenyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triolDeschloro DapagliflozinDapagliflozin Impurity 312444702-80-9Dapagliflozin Deschloro ImpurityDapagliflozin Impurity 32(2S,3R,4R,5S,6R)-2-(3-(4-Ethoxybenzyl)phenyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol;Dapagliflozin Impurity 250SV6CV3Z8Z9SCHEMBL28407124rel-(2S,3R,4R,5S,6R)-2-(3-(4-Ethoxybenzyl)phenyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
Show more names
(2S,3R,4R,5S,6R)-2-(3-(4-ethoxybenzyl)phenyl)-6-(hydroxyl methyl)tetrahydro-2H-pyran-3,4,5-triol
CS-0011227G76475F600757(2R,3S,4S,5R,6S)-2-(3-(4-ethoxybenzyl)phenyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol/(2S,3R,4R,5S,6R)-2-(3-(4-ethoxybenzyl)phenyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol(2S,3R,4R,5S,6R)-2-[3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol2-(3-(4-Ethoxybenzyl)phenyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol, (2S,3R,4R,5S,6R)-
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 99.4 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 438
Physicochemical properties
- Boiling point
- 591.8 · 591.8±50.0 °C(Predicted)
- Density
- 1.286 · 1.286±0.06 g/cm3(Predicted)
- storage temp.
- 2 · Storage temp. 2-8°C
- pka
- 13.3 · 13.30±0.70(Predicted)
- Appearance
- White to off-white Solid
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