8-Chlorogoniodiol
PubChem CID: 10988787
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 8-Chlorogoniodiol, (2R)-2-[(1S,2R)-2-Chloro-1-hydroxy-2-phenylethyl]-2,3-dihydropyran-6-one, (2R)-2-((1S,2R)-2-chloro-1-hydroxy-2-phenylethyl)-2,3-dihydropyran-6-one, SCHEMBL18993175, 525589-83-7 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 297.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2R)-2-[(1S,2R)-2-chloro-1-hydroxy-2-phenylethyl]-2,3-dihydropyran-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C13H13ClO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MSNHEIXAOKHXKK-RTXFEEFZSA-N |
| Fcsp3 | 0.3076923076923077 |
| Logs | -2.643 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.773 |
| Compound Name | 8-Chlorogoniodiol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 252.055 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 252.055 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 252.69 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8873978705882353 |
| Inchi | InChI=1S/C13H13ClO3/c14-12(9-5-2-1-3-6-9)13(16)10-7-4-8-11(15)17-10/h1-6,8,10,12-13,16H,7H2/t10-,12-,13+/m1/s1 |
| Smiles | C1C=CC(=O)O[C@H]1[C@@H]([C@@H](C2=CC=CC=C2)Cl)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anagallis Monelli (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eliokarmos Thyrsoides (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Gymnacranthera Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients