Basic information
- CAS
4624-52-6- Standard SMILES
O=C1C=CC[C@@H](c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)O1- InChIKey
NHQCBCFHSBCPOB-HJIDVSFMSA-N- Molecular formula
- C17H20O8
- Average molar mass
- 352.3 g/mol
- Monoisotopic mass
- 352.11581759
Overview
2H-Pyran-2-one, 6-(4-(beta-D-glucopyranosyloxy)phenyl)-5,6-dihydro-, (S)- has been reported in Psilotum and Psilotum complanatum with data available.
Names & identifiers
- Preferred name
- 2H-Pyran-2-one, 6-(4-(beta-D-glucopyranosyloxy)phenyl)-5,6-dihydro-, (S)-
- IUPAC
- (2S)-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2,3-dihydropyran-6-one
- English name
- (S)-6-[4-(β-D-Glucopyranosyloxy)phenyl]-5,6-dihydro-2H-pyran-2-one
- Molecular formula
- C17H20O8
- Molecular weight
- 352.34
Names & synonyms
Psilotin4624-52-62H-Pyran-2-one, 6-(4-(beta-D-glucopyranosyloxy)phenyl)-5,6-dihydro-, (S)-(S)-6-[4-(beta-D-Glucopyranosyloxy)phenyl]-5,6-dihydro-2H-pyran-2-oneDTXSID401967794-[(2S)-6-Oxo-3,6-dihydro-2H-pyran-2-yl]phenyl beta-D-glucopyranoside(S)-6-[4-(β-D-Glucopyranosyloxy)phenyl]-5,6-dihydro-2H-pyran-2-one2H-Pyran-2-one, 6-[4-(β-D-glucopyranosyloxy)phenyl]-5,6-dihydro-, (6S)-
Database identifiers
- CAS
4624-52-6- PubChem CID
- 6452048
- DTXSID
DTXSID40196779- Nikkaji
- J16.272H
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 126 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 4
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 487
Physicochemical properties
- Boiling point
- 650.1 · 650.1±55.0 °C(Predicted)
- Density
- 1.476 · 1.476±0.06 g/cm3(Predicted)
- pka
- 12.78 · 12.78±0.70(Predicted)
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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