Rxkjujblhwqkca-fxlmwscqsa-
PubChem CID: 11842697
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| Compound Synonyms | CHEMBL4755918, RXKJUJBLHWQKCA-FXLMWSCQSA-, InChI=1/C14H16O6/c15-9-3-1-8(7-11(9)17)2-6-13(18)20-12-5-4-10(16)14(12)19/h1-3,6-7,10,12,14-17,19H,4-5H2/b6-2+/t10-,12+,14-/m1/s1 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 369.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1S,2R,3R)-2,3-dihydroxycyclopentyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C14H16O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RXKJUJBLHWQKCA-FXLMWSCQSA-N |
| Fcsp3 | 0.3571428571428571 |
| Logs | -0.746 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.55 |
| Compound Name | Rxkjujblhwqkca-fxlmwscqsa- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 280.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 280.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 280.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.0460111999999997 |
| Inchi | InChI=1S/C14H16O6/c15-9-3-1-8(7-11(9)17)2-6-13(18)20-12-5-4-10(16)14(12)19/h1-3,6-7,10,12,14-17,19H,4-5H2/b6-2+/t10-,12+,14-/m1/s1 |
| Smiles | C1C[C@@H]([C@@H]([C@@H]1O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Elsholtzia Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients