(2S,3R,4R,5S,6R)-2-(3-(benzo[b]thiophen-2-ylmethyl)phenyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
Completing data — refresh the page later to see the latest
Basic information
- CAS
761424-02-6- Standard SMILES
OC[C@H]1O[C@@H](c2cccc(Cc3cc4ccccc4s3)c2)[C@H](O)[C@@H](O)[C@@H]1O- InChIKey
KPFUCAOZNMKWFC-RQXATKFSSA-N- Molecular formula
- C21H22O5S
- Average molar mass
- 386.5 g/mol
- Monoisotopic mass
- 386.11879497
Names & identifiers
- Preferred name
- (2S,3R,4R,5S,6R)-2-(3-(benzo[b]thiophen-2-ylmethyl)phenyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
- IUPAC
- (2S,3R,4R,5S,6R)-2-[3-(1-benzothiophen-2-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
- English name
- (2S,3R,4R,5S,6R)-2-(3-(benzo[b]thiophen-2-ylmethyl)phenyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
- Molecular formula
- C21H22O5S
- Molecular weight
- 386.46
Names & synonyms
CHEMBL2018084(2S,3R,4R,5S,6R)-2-(3-(benzo[b]thiophen-2-ylmethyl)phenyl)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol761424-02-6SCHEMBL147718KPFUCAOZNMKWFC-RQXATKFSSA-NBDBM50381544DB-179153(1S)-1,5-anhydro-1-[3-[(1-benzothiophene-2-yl)methyl]phenyl]-D-glucitol(1S)-1,5-anhydro-1-C-[3-(benzo[b]thien-2-ylmethyl)phenyl]-D-GlucitolD-Glucitol, 1,5-anhydro-1-C-[3-(benzo[b]thien-2-ylmethyl)phenyl]-, (1S)-
Database identifiers
- CAS
761424-02-6- PubChem CID
- 10452736
- ChEMBL
CHEMBL2018084
Properties
Computed structural propertiesFilling in
- XLogP
- 2.4
- Topological polar surface area
- 118 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 491
Physicochemical properties
- Boiling point
- 634.8 · 634.8±55.0 °C(Predicted)
- Density
- 1.409 · 1.409±0.06 g/cm3(Predicted)
- pka
- 13.29 · 13.29±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…