(2R)-2-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxy-phenoxy]-1-(3,4,5-trimethoxyphenyl)propan-1-one
PubChem CID: 76324798
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| Compound Synonyms | CHEMBL3105550, (2R)-2-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxy-phenoxy]-1-(3,4,5-trimethoxyphenyl)propan-1-one |
|---|---|
| Topological Polar Surface Area | 92.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 540.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2R)-2-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]-1-(3,4,5-trimethoxyphenyl)propan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C23H28O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SECJGGUDGJJKDQ-HSBSLETESA-N |
| Fcsp3 | 0.3478260869565217 |
| Logs | -3.982 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.346 |
| Compound Name | (2R)-2-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxy-phenoxy]-1-(3,4,5-trimethoxyphenyl)propan-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 432.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 432.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.173359412903227 |
| Inchi | InChI=1S/C23H28O8/c1-14(21(25)16-12-19(28-4)22(30-6)20(13-16)29-5)31-23-17(26-2)10-15(8-7-9-24)11-18(23)27-3/h7-8,10-14,24H,9H2,1-6H3/b8-7+/t14-/m1/s1 |
| Smiles | C[C@H](C(=O)C1=CC(=C(C(=C1)OC)OC)OC)OC2=C(C=C(C=C2OC)/C=C/CO)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Saururus Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all