1-[(2S,3R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]ethanone
PubChem CID: 162899906
Connections displayed (default: 10).
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| Topological Polar Surface Area | 94.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 499.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 1-[(2S,3R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]ethanone |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C20H22O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UKUDCHLJBHCTLX-IFXJQAMLSA-N |
| Fcsp3 | 0.35 |
| Logs | -3.855 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.846 |
| Compound Name | 1-[(2S,3R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]ethanone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 374.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 374.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.23440068888889 |
| Inchi | InChI=1S/C20H22O7/c1-10(22)11-5-13-14(9-21)19(27-20(13)17(6-11)26-4)12-7-15(24-2)18(23)16(8-12)25-3/h5-8,14,19,21,23H,9H2,1-4H3/t14-,19+/m0/s1 |
| Smiles | CC(=O)C1=CC2=C(C(=C1)OC)O[C@@H]([C@H]2CO)C3=CC(=C(C(=C3)OC)O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Selaginella Tamariscina (Plant) Rel Props:Source_db:cmaup_ingredients