(E)-3-[(2S,3R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal
PubChem CID: 44445794
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| Compound Synonyms | CHEMBL413991, DTXSID901103838, 158531-55-6, 2-Propenal, 3-[2,3-dihydro-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-5-benzofuranyl]-, [2S-[2I+/-,3I(2),5(E)]]- |
|---|---|
| Topological Polar Surface Area | 94.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 525.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a. |
| Iupac Name | (E)-3-[(2S,3R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C21H22O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YJXKBHCATWSLFQ-BMSLLPBFSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -4.13 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.957 |
| Compound Name | (E)-3-[(2S,3R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enal |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 386.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 386.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.3571228571428575 |
| Inchi | InChI=1S/C21H22O7/c1-25-16-9-13(10-17(26-2)19(16)24)20-15(11-23)14-7-12(5-4-6-22)8-18(27-3)21(14)28-20/h4-10,15,20,23-24H,11H2,1-3H3/b5-4+/t15-,20+/m0/s1 |
| Smiles | COC1=CC(=CC2=C1O[C@@H]([C@H]2CO)C3=CC(=C(C(=C3)OC)O)OC)/C=C/C=O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zanthoxylum Integrifoliolum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all