(2S,3S,4S,5R)-2,5-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,4-dihydroxyhexanedioic acid
PubChem CID: 162926590
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 249.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 829.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S,3S,4S,5R)-2,5-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,4-dihydroxyhexanedioic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Molecular Formula | C24H22O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QZAFEVNTQOYYPS-MYGLTJDJSA-N |
| Fcsp3 | 0.1666666666666666 |
| Logs | -2.398 |
| Rotatable Bond Count | 13.0 |
| Logd | 2.373 |
| Compound Name | (2S,3S,4S,5R)-2,5-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3,4-dihydroxyhexanedioic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 534.101 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 534.101 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 534.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -3.020525410526317 |
| Inchi | InChI=1S/C24H22O14/c25-13-5-1-11(9-15(13)27)3-7-17(29)37-21(23(33)34)19(31)20(32)22(24(35)36)38-18(30)8-4-12-2-6-14(26)16(28)10-12/h1-10,19-22,25-28,31-32H,(H,33,34)(H,35,36)/t19-,20-,21-,22+/m0/s1 |
| Smiles | C1=CC(=C(C=C1C=CC(=O)O[C@H]([C@H]([C@@H]([C@@H](C(=O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O)C(=O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hunteria Zeylanica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pseudognaphalium Affine (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Torreya Fargesii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Vernonia Pachyclada (Plant) Rel Props:Source_db:cmaup_ingredients