(3R)-3-(2-hydroxy-4-methoxyphenyl)-6-(2-methylbut-3-en-2-yl)-3,4-dihydro-2H-chromen-7-ol
PubChem CID: 11724813
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 58.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCC3CCCCC3C2)CC1 |
| Np Classifier Class | Isoflavanones |
| Deep Smiles | COcccccc6)O))[C@@H]COccC6)cccc6)O))CC=C))C)C |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | C1CCC(C2COC3CCCCC3C2)CC1 |
| Classyfire Subclass | O-methylated isoflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 463.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3R)-3-(2-hydroxy-4-methoxyphenyl)-6-(2-methylbut-3-en-2-yl)-3,4-dihydro-2H-chromen-7-ol |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H24O4 |
| Scaffold Graph Node Bond Level | c1ccc(C2COc3ccccc3C2)cc1 |
| Inchi Key | FSGITBYHHHOHAL-AWEZNQCLSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | isomillinol |
| Esol Class | Moderately soluble |
| Functional Groups | C=CC, cO, cOC |
| Compound Name | (3R)-3-(2-hydroxy-4-methoxyphenyl)-6-(2-methylbut-3-en-2-yl)-3,4-dihydro-2H-chromen-7-ol |
| Exact Mass | 340.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 340.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 340.4 |
| 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/C21H24O4/c1-5-21(2,3)17-9-13-8-14(12-25-20(13)11-19(17)23)16-7-6-15(24-4)10-18(16)22/h5-7,9-11,14,22-23H,1,8,12H2,2-4H3/t14-/m0/s1 |
| Smiles | CC(C)(C=C)C1=C(C=C2C(=C1)C[C@@H](CO2)C3=C(C=C(C=C3)OC)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Isoflavonoids |
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