[(2S,3S)-2-(3,4-dimethoxyphenyl)-6-[(E)-3-oxoprop-1-enyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl acetate
PubChem CID: 127026125
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| Compound Synonyms | CHEMBL3759078 |
|---|---|
| Topological Polar Surface Area | 80.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 578.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(2S,3S)-2-(3,4-dimethoxyphenyl)-6-[(E)-3-oxoprop-1-enyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C22H22O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OVXUANSEDBFTLK-YRPZLXNTSA-N |
| Fcsp3 | 0.2727272727272727 |
| Logs | -4.684 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.87 |
| Compound Name | [(2S,3S)-2-(3,4-dimethoxyphenyl)-6-[(E)-3-oxoprop-1-enyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 398.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 398.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 398.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.9468550965517246 |
| Inchi | InChI=1S/C22H22O7/c1-14(24)27-13-21-22(16-7-9-17(25-2)19(12-16)26-3)29-18-8-6-15(5-4-10-23)11-20(18)28-21/h4-12,21-22H,13H2,1-3H3/b5-4+/t21-,22-/m0/s1 |
| Smiles | CC(=O)OC[C@H]1[C@@H](OC2=C(O1)C=C(C=C2)/C=C/C=O)C3=CC(=C(C=C3)OC)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phytolacca Americana (Plant) Rel Props:Source_db:cmaup_ingredients