[4-hydroxy-2,5-bis(4-hydroxyphenyl)-3,6-dioxocyclohexa-1,4-dien-1-yl] (Z,4R,5S)-4,5-dihydroxyhex-2-enoate
PubChem CID: 163039131
Connections displayed (default: 10).
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| Topological Polar Surface Area | 162.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 868.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [4-hydroxy-2,5-bis(4-hydroxyphenyl)-3,6-dioxocyclohexa-1,4-dien-1-yl] (Z,4R,5S)-4,5-dihydroxyhex-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.8 |
| Molecular Formula | C24H20O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TXAZFHNEWZMHQF-QZXNXJAKSA-N |
| Fcsp3 | 0.125 |
| Logs | -4.151 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.538 |
| Compound Name | [4-hydroxy-2,5-bis(4-hydroxyphenyl)-3,6-dioxocyclohexa-1,4-dien-1-yl] (Z,4R,5S)-4,5-dihydroxyhex-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 452.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 452.111 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 452.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.56086390909091 |
| Inchi | InChI=1S/C24H20O9/c1-12(25)17(28)10-11-18(29)33-24-20(14-4-8-16(27)9-5-14)22(31)21(30)19(23(24)32)13-2-6-15(26)7-3-13/h2-12,17,25-28,30H,1H3/b11-10-/t12-,17+/m0/s1 |
| Smiles | C[C@@H]([C@@H](/C=C\C(=O)OC1=C(C(=O)C(=C(C1=O)C2=CC=C(C=C2)O)O)C3=CC=C(C=C3)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vigna Angularis (Plant) Rel Props:Source_db:cmaup_ingredients