5,7-Dihydroxy-8-methyl-4-oxo-2-phenyl-2,3-dihydrochromene-6-carbaldehyde
PubChem CID: 597204
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| Compound Synonyms | 5,7-dihydroxy-8-methyl-4-oxo-2-phenyl-2,3-dihydrochromene-6-carbaldehyde, 2H-1-Benzopyran-6-carboxaldehyde, 3,4-dihydro-5,7-dihydroxy-8-methyl-4-oxo-2-phenyl-, SCHEMBL3543073, OPZHOLABNKMTHG-UHFFFAOYSA-N, LMPK12140194, 5,7-Dihydroxy-8-methyl-4-oxo-2-phenyl-6-chromanecarbaldehyde # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(C2CCCCC2)CC2CCCCC12 |
| Np Classifier Class | Flavanones |
| Deep Smiles | O=CccO)cC)ccc6O))C=O)CCO6)cccccc6 |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCCCC2)OC2CCCCC12 |
| Classyfire Subclass | Flavans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 431.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dihydroxy-8-methyl-4-oxo-2-phenyl-2,3-dihydrochromene-6-carbaldehyde |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H14O5 |
| Scaffold Graph Node Bond Level | O=C1CC(c2ccccc2)Oc2ccccc21 |
| Inchi Key | OPZHOLABNKMTHG-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | lawinal |
| Esol Class | Soluble |
| Functional Groups | cC(C)=O, cC=O, cO, cOC |
| Compound Name | 5,7-Dihydroxy-8-methyl-4-oxo-2-phenyl-2,3-dihydrochromene-6-carbaldehyde |
| Exact Mass | 298.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 298.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 298.29 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H14O5/c1-9-15(20)11(8-18)16(21)14-12(19)7-13(22-17(9)14)10-5-3-2-4-6-10/h2-6,8,13,20-21H,7H2,1H3 |
| Smiles | CC1=C(C(=C(C2=C1OC(CC2=O)C3=CC=CC=C3)O)C=O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
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