(3S)-6,7-dihydroxy-3-[(Z)-1-hydroxy-3-oxobut-1-enyl]-4-oxo-2,3-dihydrochromene-5-carboxylic acid
PubChem CID: 163191010
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 141.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 525.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3S)-6,7-dihydroxy-3-[(Z)-1-hydroxy-3-oxobut-1-enyl]-4-oxo-2,3-dihydrochromene-5-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C14H12O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KHUIDQVNEUBAJB-VLJCEMICSA-N |
| Fcsp3 | 0.2142857142857142 |
| Logs | -2.455 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.19 |
| Compound Name | (3S)-6,7-dihydroxy-3-[(Z)-1-hydroxy-3-oxobut-1-enyl]-4-oxo-2,3-dihydrochromene-5-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 308.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 308.053 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 308.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.3282185818181813 |
| Inchi | InChI=1S/C14H12O8/c1-5(15)2-7(16)6-4-22-9-3-8(17)13(19)11(14(20)21)10(9)12(6)18/h2-3,6,16-17,19H,4H2,1H3,(H,20,21)/b7-2-/t6-/m0/s1 |
| Smiles | CC(=O)/C=C(/[C@@H]1COC2=C(C1=O)C(=C(C(=C2)O)O)C(=O)O)\O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pteris Linearis (Plant) Rel Props:Source_db:cmaup_ingredients