3,4,5-Trihydroxy-benzoic acid 6-phenyl-hexyl ester
PubChem CID: 44318898
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| Compound Synonyms | CHEMBL83943, 6-phenyl-n-hexyl gallate, BDBM50093879, 3,4,5-Trihydroxy-benzoic acid 6-phenyl-hexyl ester |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCCCCCCC1CCCCC1)C1CCCCC1 |
| Np Classifier Class | Simple phenolic acids |
| Deep Smiles | O=CcccO)ccc6)O))O)))))OCCCCCCcccccc6 |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | OC(OCCCCCCC1CCCCC1)C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 355.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-phenylhexyl 3,4,5-trihydroxybenzoate |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H22O5 |
| Scaffold Graph Node Bond Level | O=C(OCCCCCCc1ccccc1)c1ccccc1 |
| Inchi Key | XPSQLJPYMGXWMB-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | 6-phenyl-n-hexyl gallate |
| Esol Class | Moderately soluble |
| Functional Groups | cC(=O)OC, cO |
| Compound Name | 3,4,5-Trihydroxy-benzoic acid 6-phenyl-hexyl ester |
| Exact Mass | 330.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 330.4 |
| 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/C19H22O5/c20-16-12-15(13-17(21)18(16)22)19(23)24-11-7-2-1-4-8-14-9-5-3-6-10-14/h3,5-6,9-10,12-13,20-22H,1-2,4,7-8,11H2 |
| Smiles | C1=CC=C(C=C1)CCCCCCOC(=O)C2=CC(=C(C(=C2)O)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
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