8-Hydroxy-3-tridecyl-3,4-dihydro-1H-2-benzopyran-1-one
PubChem CID: 71424251
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| Compound Synonyms | 920299-02-1, DTXSID00843050, 8-Hydroxy-3-tridecyl-3,4-dihydro-1H-2-benzopyran-1-one, (R)-3,4-Dihydro-8-hydroxy-3-tridecyl-1H-2-benzopyran-1-one, 8-hydroxy-3-tridecyl-3,4-dihydroisochromen-1-one, SCHEMBL20741298, DTXCID90793792, CHEBI:231220, 3,4-dihydro-8-hydroxy-3-tridecylisocoumarin |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CCCCC12 |
| Np Classifier Class | Isocoumarins |
| Deep Smiles | CCCCCCCCCCCCCCOC=O)ccC6)cccc6O |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Benzopyrans |
| Description | Constituent of the fruit of Ginkgo biloba (ginkgo). (R)-3,4-Dihydro-8-hydroxy-3-tridecyl-1H-2-benzopyran-1-one is found in fats and oils and herbs and spices. |
| Scaffold Graph Node Level | OC1OCCC2CCCCC21 |
| Classyfire Subclass | 2-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 368.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-hydroxy-3-tridecyl-3,4-dihydroisochromen-1-one |
| Class | Benzopyrans |
| Veber Rule | False |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 8.7 |
| Superclass | Organoheterocyclic compounds |
| Subclass | 2-benzopyrans |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H34O3 |
| Scaffold Graph Node Bond Level | O=C1OCCc2ccccc21 |
| Inchi Key | GEFWCROCDVGECH-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 12.0 |
| Synonyms | coumarin, iso,8-hydroxy-3-tridecyl-3,4-dihydro |
| Substituent Name | 2-benzopyran, Benzenoid, Vinylogous acid, Lactone, Carboxylic acid ester, Oxacycle, Monocarboxylic acid or derivatives, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aromatic heteropolycyclic compound |
| Esol Class | Poorly soluble |
| Functional Groups | cC(=O)OC, cO |
| Compound Name | 8-Hydroxy-3-tridecyl-3,4-dihydro-1H-2-benzopyran-1-one |
| Kingdom | Organic compounds |
| Exact Mass | 346.251 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.251 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 346.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H34O3/c1-2-3-4-5-6-7-8-9-10-11-12-15-19-17-18-14-13-16-20(23)21(18)22(24)25-19/h13-14,16,19,23H,2-12,15,17H2,1H3 |
| Smiles | CCCCCCCCCCCCCC1CC2=C(C(=CC=C2)O)C(=O)O1 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | 2-benzopyrans |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Ginkgo Biloba (Plant) Rel Props:Reference:ISBN:9780896038776