(2S,3R,4R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-3,4-dihydro-2H-pyran-2,6-dicarboxylic acid
PubChem CID: 56776251
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| Compound Synonyms | CHEMBL4451819, NCGC00385232-01!(2S,3R,4R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-3,4-dihydro-2H-pyran-2,6-dicarboxylic acid |
|---|---|
| Topological Polar Surface Area | 217.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 986.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2S,3R,4R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-3,4-dihydro-2H-pyran-2,6-dicarboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C25H20O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VOTMSYBBJIFRQZ-SGMWDQPPSA-N |
| Fcsp3 | 0.12 |
| Logs | -3.352 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.693 |
| Compound Name | (2S,3R,4R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-3,4-dihydro-2H-pyran-2,6-dicarboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 528.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 528.09 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 528.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.1578006105263166 |
| Inchi | InChI=1S/C25H20O13/c26-14-5-1-12(9-16(14)28)3-7-20(30)36-18-11-19(24(32)33)37-23(25(34)35)22(18)38-21(31)8-4-13-2-6-15(27)17(29)10-13/h1-11,18,22-23,26-29H,(H,32,33)(H,34,35)/b7-3+,8-4+/t18-,22-,23+/m1/s1 |
| Smiles | C1=CC(=C(C=C1/C=C/C(=O)O[C@@H]2C=C(O[C@@H]([C@@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)C(=O)O)C(=O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Oenanthe Javanica (Plant) Rel Props:Source_db:cmaup_ingredients