(4S)-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxocyclohexene-1-carboxylic acid
PubChem CID: 100988753
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| Topological Polar Surface Area | 94.8 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 418.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4S)-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxocyclohexene-1-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C15H16O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DWEBKCDBKMCKDE-LBPRGKRZSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -1.741 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.023 |
| Compound Name | (4S)-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-6-oxocyclohexene-1-carboxylic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 276.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 276.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 276.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.525336 |
| Inchi | InChI=1S/C15H16O5/c16-11-5-2-9(3-6-11)1-4-10-7-12(17)8-13(18)14(10)15(19)20/h2-3,5-6,12,16-17H,1,4,7-8H2,(H,19,20)/t12-/m0/s1 |
| Smiles | C1[C@@H](CC(=O)C(=C1CCC2=CC=C(C=C2)O)C(=O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Conocephalum Conicum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Marchantia Polymorpha (Plant) Rel Props:Source_db:cmaup_ingredients