(2S,3R,4R,5R,6R)-4,5-Bis(benzyloxy)-6-((benzyloxy)methyl)-2-(phenylthio)tetrahydro-2H-pyran-3-ol
Basic information
- CAS
130781-27-0- Standard SMILES
O[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@H]1Sc1ccccc1- InChIKey
FOTBUKACGYQYOX-UPYFENACSA-N- Molecular formula
- C33H34O5S
- Average molar mass
- 542.7 g/mol
- Monoisotopic mass
- 542.21269535
Names & identifiers
- Preferred name
- (2S,3R,4R,5R,6R)-4,5-Bis(benzyloxy)-6-((benzyloxy)methyl)-2-(phenylthio)tetrahydro-2H-pyran-3-ol
- IUPAC
- (2S,3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-ol
- English name
- b-D-Glucopyranoside, phenyl 3,4,6-tris-O-(phenylMethyl)-1-thio-
- Molecular formula
- C33H34O5S
- Molecular weight
- 542.69
Names & synonyms
130781-27-0(2S,3R,4R,5R,6R)-4,5-Bis(benzyloxy)-6-((benzyloxy)methyl)-2-(phenylthio)tetrahydro-2H-pyran-3-ol(2S,3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-olSCHEMBL5688916F18503phenyl 3,4,6-tris-O-(phenylmethyl)-1-thio-b-D-glucopyranosideb-D-Glucopyranoside, phenyl 3,4,6-tris-O-(phenylMethyl)-1-thio-β-D-Glucopyranoside, phenyl 3,4,6-tris-O-(phenylmethyl)-1-thio-(2R,3S,4R,6S)-4,5-bis(benzyloxy)-6- ((benzyloxy)methyl)-2-(phenylthio)tetrahydro-2H-pyran-3-ol
Database identifiers
- CAS
130781-27-0- PubChem CID
- 10886063
- Nikkaji
- J543.687G
Properties
Computed structural properties
- XLogP
- 5.8
- Topological polar surface area
- 82.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 12
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 654
Physicochemical properties
- Melting point
- 71 · 71-73 °C
- Boiling point
- 691.566 · 691.566±55.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.25 · 1.250±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 12.7 · 12.700±0.70(predicted)
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