(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-[(E)-3-hydroxyprop-1-enyl]-2,3-dihydro-1-benzofuran-7-ol
PubChem CID: 11057050
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| Compound Synonyms | 155759-04-9, DTXSID701107341, (2R,3S)-2,3-Dihydro-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[(1E)-3-hydroxy-1-propen-1-yl]-3-benzofuranmethanol, 3-Benzofuranmethanol, 2,3-dihydro-7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[(1E)-3-hydroxy-1-propen-1-yl]-, (2R,3S)- |
|---|---|
| Topological Polar Surface Area | 99.4 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 455.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-[(E)-3-hydroxyprop-1-enyl]-2,3-dihydro-1-benzofuran-7-ol |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C19H20O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OSZZBMLGHKRVIR-RNYZBBNUSA-N |
| Fcsp3 | 0.2631578947368421 |
| Logs | -3.488 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.935 |
| Compound Name | (2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-5-[(E)-3-hydroxyprop-1-enyl]-2,3-dihydro-1-benzofuran-7-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 344.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 344.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.9956506000000003 |
| Inchi | InChI=1S/C19H20O6/c1-24-17-9-12(4-5-15(17)22)18-14(10-21)13-7-11(3-2-6-20)8-16(23)19(13)25-18/h2-5,7-9,14,18,20-23H,6,10H2,1H3/b3-2+/t14-,18+/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)[C@H]2[C@@H](C3=C(O2)C(=CC(=C3)/C=C/CO)O)CO)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ceratonia Siliqua (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Sarcandra Glabra (Plant) Rel Props:Source_db:cmaup_ingredients