(E,2R)-6-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphenyl)methyl]-4-oxohex-5-enoic acid
PubChem CID: 145710272
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| Compound Synonyms | 1349691-95-7, (R,E)-2-(3,4-Dihydroxybenzyl)-6-(3,4-dihydroxyphenyl)-4-oxohex-5-enoic acid, (R,E)-2-(3,4-Dihydroxybenzyl)-6-(3,4-dihydroxyphenyl)-4-oxohex-5-enoicacid |
|---|---|
| Topological Polar Surface Area | 135.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 518.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (E,2R)-6-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphenyl)methyl]-4-oxohex-5-enoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 2.0 |
| Molecular Formula | C19H18O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FLOHMUHVWAXLJI-FNVMNULWSA-N |
| Fcsp3 | 0.1578947368421052 |
| Logs | -2.493 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.269 |
| Compound Name | (E,2R)-6-(3,4-dihydroxyphenyl)-2-[(3,4-dihydroxyphenyl)methyl]-4-oxohex-5-enoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 358.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 358.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.213934061538462 |
| Inchi | InChI=1S/C19H18O7/c20-14(4-1-11-2-5-15(21)17(23)8-11)10-13(19(25)26)7-12-3-6-16(22)18(24)9-12/h1-6,8-9,13,21-24H,7,10H2,(H,25,26)/b4-1+/t13-/m1/s1 |
| Smiles | C1=CC(=C(C=C1C[C@H](CC(=O)/C=C/C2=CC(=C(C=C2)O)O)C(=O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Prunus Mume (Plant) Rel Props:Source_db:cmaup_ingredients