(2S)-2,4-dihydroxy-2,5-bis(4-hydroxyphenyl)cyclopent-4-ene-1,3-dione
PubChem CID: 163024641
Connections displayed (default: 10).
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| Topological Polar Surface Area | 115.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 537.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2,4-dihydroxy-2,5-bis(4-hydroxyphenyl)cyclopent-4-ene-1,3-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C17H12O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BQRVCSKSQYNOGK-KRWDZBQOSA-N |
| Fcsp3 | 0.0588235294117647 |
| Logs | -3.162 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.407 |
| Compound Name | (2S)-2,4-dihydroxy-2,5-bis(4-hydroxyphenyl)cyclopent-4-ene-1,3-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 312.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 312.063 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 312.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.082304356521739 |
| Inchi | InChI=1S/C17H12O6/c18-11-5-1-9(2-6-11)13-14(20)16(22)17(23,15(13)21)10-3-7-12(19)8-4-10/h1-8,18-20,23H/t17-/m0/s1 |
| Smiles | C1=CC(=CC=C1C2=C(C(=O)[C@@](C2=O)(C3=CC=C(C=C3)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Macrocalyx (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Physalis Philadelphica (Plant) Rel Props:Source_db:cmaup_ingredients