(2R)-4-methoxy-2-[(Z)-2-phenylethenyl]-2,3-dihydropyran-6-one
PubChem CID: 6604256
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| Compound Synonyms | CAS-500-64-1, CHEMBL1473874, NCGC00016472-01, NCGC00018126-01, NCGC00018126-05 |
|---|---|
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 324.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P33261, Q16665, P51450, P05177 |
| Iupac Name | (2R)-4-methoxy-2-[(Z)-2-phenylethenyl]-2,3-dihydropyran-6-one |
| Prediction Hob | 1.0 |
| Target Id | NPT213, NPT211, NPT208 |
| Xlogp | 2.5 |
| Molecular Formula | C14H14O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XEAQIWGXBXCYFX-KRZKBDHCSA-N |
| Fcsp3 | 0.2142857142857142 |
| Logs | -3.111 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.481 |
| Compound Name | (2R)-4-methoxy-2-[(Z)-2-phenylethenyl]-2,3-dihydropyran-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 230.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 230.094 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 230.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.931007070588236 |
| Inchi | InChI=1S/C14H14O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-8,10,12H,9H2,1H3/b8-7-/t12-/m0/s1 |
| Smiles | COC1=CC(=O)O[C@H](C1)/C=C\C2=CC=CC=C2 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Piper Methysticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all