2-[(E)-2-phenylethenyl]-2,3-dihydropyran-6-one
PubChem CID: 5317826
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| Compound Synonyms | MLS000574880, SMR000156256, NSC104956, Rac-Goniothalamin, (R,S)-Goniothalamin, 2-[(E)-2-phenylethenyl]-2,3-dihydropyran-6-one, MEGxp0_002057, CHEMBL1170485, ACon0_001424, BDBM47423, cid_5317826, HMS2212H06, NCGC00247605-01, 2-[(E)-styryl]-2,3-dihydropyran-6-one |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 272.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a., P02545, P42858, Q03164, P51151, P10636, P51450, O60674, Q16236, Q96KQ7, Q96QE3, P83916, P49798, Q9UNA4, P84022, O75496, Q99700, P43220, Q14191, Q77YF9, Q9NUW8, O75874, Q13148, P27695 |
| Iupac Name | 2-[(E)-2-phenylethenyl]-2,3-dihydropyran-6-one |
| Prediction Hob | 1.0 |
| Target Id | NPT483, NPT1197, NPT1038, NPT537, NPT51, NPT3246 |
| Xlogp | 2.9 |
| Molecular Formula | C13H12O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RLGHFVLWYYVMQZ-MDZDMXLPSA-N |
| Fcsp3 | 0.1538461538461538 |
| Logs | -3.13 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.655 |
| Compound Name | 2-[(E)-2-phenylethenyl]-2,3-dihydropyran-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 200.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 200.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 200.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.0409694 |
| Inchi | InChI=1S/C13H12O2/c14-13-8-4-7-12(15-13)10-9-11-5-2-1-3-6-11/h1-6,8-10,12H,7H2/b10-9+ |
| Smiles | C1C=CC(=O)OC1/C=C/C2=CC=CC=C2 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Goniothalamus Leiocarpus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all