3-benzyl-2-hydroxy-4-(4-hydroxyphenyl)-2H-uran-5-one
PubChem CID: 162929642
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 9-hydroxymicroperfuranone, CHEBI:224293, 3-benzyl-2-hydroxy-4-(4-hydroxyphenyl)-2H-uran-5-one |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 415.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-3-benzyl-2-hydroxy-4-(4-hydroxyphenyl)-2H-furan-5-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C17H14O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GKALINVEANUEGZ-INIZCTEOSA-N |
| Fcsp3 | 0.1176470588235294 |
| Logs | -3.347 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.102 |
| Compound Name | 3-benzyl-2-hydroxy-4-(4-hydroxyphenyl)-2H-uran-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 282.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 282.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 282.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3396861428571425 |
| Inchi | InChI=1S/C17H14O4/c18-13-8-6-12(7-9-13)15-14(16(19)21-17(15)20)10-11-4-2-1-3-5-11/h1-9,16,18-19H,10H2/t16-/m0/s1 |
| Smiles | C1=CC=C(C=C1)CC2=C(C(=O)O[C@@H]2O)C3=CC=C(C=C3)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Peganum Nigellastrum (Plant) Rel Props:Source_db:cmaup_ingredients