4-[5-(4-Hydroxy-3-methoxyphenyl)-4-(methoxymethyl)-3-methylfuran-2-yl]-2-methoxyphenol
PubChem CID: 100980535
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 81.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCC(C3CCCCC3)C2)CC1 |
| Np Classifier Class | Flavones |
| Deep Smiles | COCccocc5C))cccccc6)OC)))O)))))))cccccc6)OC)))O |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Furans |
| Scaffold Graph Node Level | C1CCC(C2CCC(C3CCCCC3)O2)CC1 |
| Classyfire Subclass | Diphenylfurans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 460.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[5-(4-hydroxy-3-methoxyphenyl)-4-(methoxymethyl)-3-methylfuran-2-yl]-2-methoxyphenol |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H22O6 |
| Scaffold Graph Node Bond Level | c1ccc(-c2ccc(-c3ccccc3)o2)cc1 |
| Inchi Key | IIYMFZOPGGFBGL-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | furoguaiacidin |
| Esol Class | Moderately soluble |
| Functional Groups | COC, cO, cOC, coc |
| Compound Name | 4-[5-(4-Hydroxy-3-methoxyphenyl)-4-(methoxymethyl)-3-methylfuran-2-yl]-2-methoxyphenol |
| Exact Mass | 370.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 370.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H22O6/c1-12-15(11-24-2)21(14-6-8-17(23)19(10-14)26-4)27-20(12)13-5-7-16(22)18(9-13)25-3/h5-10,22-23H,11H2,1-4H3 |
| Smiles | CC1=C(OC(=C1COC)C2=CC(=C(C=C2)O)OC)C3=CC(=C(C=C3)O)OC |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Guaiacum Officinale (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172360481; ISBN:9788185042084