3-[(E)-3-(3,5-dihydroxyphenyl)prop-2-enoyl]-5-hydroxy-3,4-dihydropyran-2-one
PubChem CID: 5320968
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 104.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 443.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[(E)-3-(3,5-dihydroxyphenyl)prop-2-enoyl]-5-hydroxy-3,4-dihydropyran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C14H12O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QTRTXOAPDVHYMO-OWOJBTEDSA-N |
| Fcsp3 | 0.1428571428571428 |
| Logs | -1.838 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.635 |
| Compound Name | 3-[(E)-3-(3,5-dihydroxyphenyl)prop-2-enoyl]-5-hydroxy-3,4-dihydropyran-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 276.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 276.063 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 276.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.3390128 |
| Inchi | InChI=1S/C14H12O6/c15-9-3-8(4-10(16)5-9)1-2-13(18)12-6-11(17)7-20-14(12)19/h1-5,7,12,15-17H,6H2/b2-1+ |
| Smiles | C1C(C(=O)OC=C1O)C(=O)/C=C/C2=CC(=CC(=C2)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rheum Australe (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rheum Hotaoense (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Rheum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Rheum Palmatum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Rheum Tanguticum (Plant) Rel Props:Source_db:cmaup_ingredients