(Z)-3-(7-hydroxy-2H-chromen-3-yl)-4-oxohex-2-enedioic acid
PubChem CID: 101641113
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| Compound Synonyms | Pratenol B, CHEBI:174905, DTXSID401172018, (Z)-3-(7-hydroxy-2H-chromen-3-yl)-4-oxohex-2-enedioic acid, (2Z)-3-(7-Hydroxy-2H-1-benzopyran-3-yl)-4-oxo-2-hexenedioic acid, 147710-51-8 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 121.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC2CCCCC2C1 |
| Deep Smiles | OC=O)CC=O)/C=CC=O)O)))/C=CccOC6))cccc6))O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | C1CCC2OCCCC2C1 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 546.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (Z)-3-(7-hydroxy-2H-chromen-3-yl)-4-oxohex-2-enedioic acid |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H12O7 |
| Scaffold Graph Node Bond Level | C1=Cc2ccccc2OC1 |
| Inchi Key | WKBLWDNPQQYILN-WZUFQYTHSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | pratenol b |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)O, cC=C(C)/C(=C/C(=O)O)C(C)=O, cO, cOC |
| Compound Name | (Z)-3-(7-hydroxy-2H-chromen-3-yl)-4-oxohex-2-enedioic acid |
| Exact Mass | 304.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 304.058 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 304.25 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H12O7/c16-10-2-1-8-3-9(7-22-13(8)4-10)11(5-14(18)19)12(17)6-15(20)21/h1-5,16H,6-7H2,(H,18,19)(H,20,21)/b11-5- |
| Smiles | C1C(=CC2=C(O1)C=C(C=C2)O)/C(=C/C(=O)O)/C(=O)CC(=O)O |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Trifolium Pratense (Plant) Rel Props:Reference:ISBN:9788185042145