(2R,3S,4S,5S,6R)-2-(Hydroxymethyl)-6-(indolin-1-yl)tetrahydro-2H-pyran-3,4,5-triol
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Basic information
- CAS
40837-51-2- Standard SMILES
OC[C@H]1O[C@@H](N2CCc3ccccc32)[C@@H](O)[C@@H](O)[C@@H]1O- InChIKey
LDRVOIOWMVOAJP-PEBLQZBPSA-N- Molecular formula
- C14H19NO5
- Average molar mass
- 281.3 g/mol
- Monoisotopic mass
- 281.12632271
Names & identifiers
- Preferred name
- (2R,3S,4S,5S,6R)-2-(Hydroxymethyl)-6-(indolin-1-yl)tetrahydro-2H-pyran-3,4,5-triol
- IUPAC
- (2R,3S,4S,5S,6R)-2-(2,3-dihydroindol-1-yl)-6-(hydroxymethyl)oxane-3,4,5-triol
- English name
- (2R,3S,4S,5S)-2-(2,3-Dihydro-1H-indol-1-yl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
- Molecular formula
- C14H19NO5
- Molecular weight
- 281.3
Names & synonyms
40837-51-2(2R,3S,4S,5S,6R)-2-(Hydroxymethyl)-6-(indolin-1-yl)tetrahydro-2H-pyran-3,4,5-triol1H-Indole, 2,3-dihydro-1-β-D-mannopyranosyl-(3S,4S,5S,6R)-2-(hydroxymethyl)-6-(indolin-1-yl)tetrahydro-2H-pyran-3,4,5-triol(2R,3S,4S,5S)-2-(2,3-Dihydro-1H-indol-1-yl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
Database identifiers
- CAS
40837-51-2- PubChem CID
- 99726497
Properties
Computed structural propertiesFilling in
- XLogP
- -0.1
- Topological polar surface area
- 93.4 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 342
Physicochemical properties
- Boiling point
- 537.7 · 537.7±50.0 °C(Predicted)
- Density
- 1.478 · 1.478±0.06 g/cm3(Predicted)
- pka
- 12.9 · 12.90±0.70(Predicted)
- HazardClass
- IRRITANT
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hazard_class
- IRRITANT
Related reactions
0 records
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Compound notes
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