2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-4-methoxy-2,3-dihydropyran-6-one
PubChem CID: 11572851
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| Compound Synonyms | SCHEMBL18214386 |
|---|---|
| Topological Polar Surface Area | 54.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 415.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-4-methoxy-2,3-dihydropyran-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C16H18O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FISBBPCLKKQWQA-GQCTYLIASA-N |
| Fcsp3 | 0.3125 |
| Logs | -3.354 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.926 |
| Compound Name | 2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-4-methoxy-2,3-dihydropyran-6-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 290.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 290.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 290.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.090081571428572 |
| Inchi | InChI=1S/C16H18O5/c1-18-13-9-12(21-16(17)10-13)6-4-11-5-7-14(19-2)15(8-11)20-3/h4-8,10,12H,9H2,1-3H3/b6-4+ |
| Smiles | COC1=CC(=O)OC(C1)/C=C/C2=CC(=C(C=C2)OC)OC |
| 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