4-Acetylphenyl hexopyranoside
PubChem CID: 539591
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| Compound Synonyms | 4-Acetylphenyl hexopyranoside, 1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone, 1-(4-(((2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)phenyl)ethanone, 1-(4-(3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)ethanone, SCHEMBL467773, DTXSID30871745, 1-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)ethan-1-one, STK737740, AKOS005524491, SB48279, DB-052236 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 353.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | -0.7 |
| Is Pains | False |
| Molecular Formula | C14H18O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GOZCEKPKECLKNO-UHFFFAOYSA-N |
| Fcsp3 | 0.5 |
| Rotatable Bond Count | 4.0 |
| Compound Name | 4-Acetylphenyl hexopyranoside |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 298.105 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 298.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 298.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.2084327714285714 |
| Inchi | InChI=1S/C14H18O7/c1-7(16)8-2-4-9(5-3-8)20-14-13(19)12(18)11(17)10(6-15)21-14/h2-5,10-15,17-19H,6H2,1H3 |
| Smiles | CC(=O)C1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rhodiola Rosea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Salix Babylonica (Plant) Rel Props:Source_db:cmaup_ingredients