(2S)-3-benzyl-2-hydroxy-4-phenyl-2H-furan-5-one
PubChem CID: 102583047
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 387.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-3-benzyl-2-hydroxy-4-phenyl-2H-furan-5-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C17H14O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MFURXTOJWOOSEM-INIZCTEOSA-N |
| Fcsp3 | 0.1176470588235294 |
| Logs | -3.983 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.502 |
| Compound Name | (2S)-3-benzyl-2-hydroxy-4-phenyl-2H-furan-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 266.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 266.094 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 266.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4821352 |
| Inchi | InChI=1S/C17H14O3/c18-16-14(11-12-7-3-1-4-8-12)15(17(19)20-16)13-9-5-2-6-10-13/h1-10,16,18H,11H2/t16-/m0/s1 |
| Smiles | C1=CC=C(C=C1)CC2=C(C(=O)O[C@@H]2O)C3=CC=CC=C3 |
| 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