(2S,3S,4E)-2-(4-hydroxyphenyl)-4-[(4-hydroxyphenyl)methylidene]-5-oxooxolane-3-carboxylic acid
PubChem CID: 155547889
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4535786 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 512.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2S,3S,4E)-2-(4-hydroxyphenyl)-4-[(4-hydroxyphenyl)methylidene]-5-oxooxolane-3-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C18H14O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VCGDDWQSRJLRHG-IYSULOHHSA-N |
| Fcsp3 | 0.1111111111111111 |
| Logs | -3.008 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.251 |
| Compound Name | (2S,3S,4E)-2-(4-hydroxyphenyl)-4-[(4-hydroxyphenyl)methylidene]-5-oxooxolane-3-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 326.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 326.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.4840848 |
| Inchi | InChI=1S/C18H14O6/c19-12-5-1-10(2-6-12)9-14-15(17(21)22)16(24-18(14)23)11-3-7-13(20)8-4-11/h1-9,15-16,19-20H,(H,21,22)/b14-9+/t15-,16+/m0/s1 |
| Smiles | C1=CC(=CC=C1/C=C/2\[C@@H]([C@H](OC2=O)C3=CC=C(C=C3)O)C(=O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Oenanthe Javanica (Plant) Rel Props:Source_db:cmaup_ingredients