3-(3,5-Dihydroxy-phenyl)-2-(4-hydroxy-phenyl)-2,3-dihydro-benzofuran-5-carbaldehyde
PubChem CID: 636845
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| Compound Synonyms | 3-(3,5-Dihydroxy-phenyl)-2-(4-hydroxy-phenyl)-2,3-dihydro-benzofuran-5-carbaldehyde, 3beta-(3',5'-Dihydroxyphenyl)-2alpha-(4''-hydroxyphenyl)dihydrobenzofuran-5-carbaldehyde, 5-benzofurancarboxaldehyde, 3-(3,5-dihydroxyphenyl)-2,3-dihydro-2-(4-hydroxyphenyl)-, (2R,3R)-, InChI=1/C21H16O5/c22-11-12-1-6-19-18(7-12)20(14-8-16(24)10-17(25)9-14)21(26-19)13-2-4-15(23)5-3-13/h1-11,20-21,23-25H/t20-,21+/m1/s, rel-(2R,3R)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-carbaldehyde |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 479.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,3R)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C21H16O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TYAYDVXOPBERFS-RTWAWAEBSA-N |
| Fcsp3 | 0.0952380952380952 |
| Logs | -4.321 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.156 |
| Compound Name | 3-(3,5-Dihydroxy-phenyl)-2-(4-hydroxy-phenyl)-2,3-dihydro-benzofuran-5-carbaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 348.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 348.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.399402492307693 |
| Inchi | InChI=1S/C21H16O5/c22-11-12-1-6-19-18(7-12)20(14-8-16(24)10-17(25)9-14)21(26-19)13-2-4-15(23)5-3-13/h1-11,20-21,23-25H/t20-,21+/m1/s1 |
| Smiles | C1=CC(=CC=C1[C@H]2[C@@H](C3=C(O2)C=CC(=C3)C=O)C4=CC(=CC(=C4)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ageratina Adenophora (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Boehmeria Nivea (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Capsicum Tetragonum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Crotalaria Anagyroides (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Croton Poilanei (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Dasymaschalon Sootepense (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Dictyoloma Incanescens (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Euonymus Sachalinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Felicia Erigeroides (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Guatteria Melosma (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Lupinus Paniculatus (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Lycoris Traubii (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Lygodium Flexuosum (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Saccharum Spontaneum (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Securinega Melanthesoides (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Strychnos Staudtii (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Tsuga Mertensiana (Plant) Rel Props:Source_db:cmaup_ingredients