Helipyrone
PubChem CID: 54709865
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| Compound Synonyms | helipyrone, 29902-01-0, Helipyrone A, 6-ethyl-3-[(6-ethyl-4-hydroxy-5-methyl-2-oxopyran-3-yl)methyl]-4-hydroxy-5-methylpyran-2-one, 3,3'-methylenebis(6-ethyl-4-hydroxy-5-methyl-2H-pyran-2-one), CHEMBL225422, SCHEMBL16416503, CHEBI:175087, DTXSID401184003, EBA90201, 3,3a(2)-Methylenebis[6-ethyl-4-hydroxy-5-methyl-2H-pyran-2-one], 3,3'-Methylenebis[6-ethyl-4-hydroxy-5-methyl-2H-pyran-2-one], 9CI, 6-ethyl-3-[(6-ethyl-4-hydroxy-5-methyl-2-oxo-2H-pyran-3-yl)methyl]-4-hydroxy-5-methyl-2H-pyran-2-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCCC1CC1CCCCC1C |
| Np Classifier Class | 2-pyrone derivatives |
| Deep Smiles | CCcoc=O)ccc6C))O))Ccc=O)occc6O))C))CC |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Pyrans |
| Scaffold Graph Node Level | OC1OCCCC1CC1CCCOC1O |
| Classyfire Subclass | Pyranones and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 643.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-ethyl-3-[(6-ethyl-4-hydroxy-5-methyl-2-oxopyran-3-yl)methyl]-4-hydroxy-5-methylpyran-2-one |
| Class | Pyrans |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.8 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Pyranones and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H20O6 |
| Scaffold Graph Node Bond Level | O=c1occcc1Cc1cccoc1=O |
| Inchi Key | BYRZLWJKTOLLBX-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Synonyms | 1-(2,2-Dimethoxyethoxy)-4-methyl-benzene, 3,3'-Methylenebis[6-ethyl-4-hydroxy-5-methyl-2H-pyran-2-one], 9ci, 4-(2,2-Dimethoxyethoxy)toluene, Acetaldehyde, p-tolyloxy-, dimethylacetal, Helipyrone a, p-(2,2-Dimethoxyethoxy)toluene, p-Methylphenoxyacetaldehyde dimethyl acetal, helipyrone |
| Esol Class | Soluble |
| Functional Groups | c=O, cO, coc |
| Compound Name | Helipyrone |
| Kingdom | Organic compounds |
| Exact Mass | 320.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 320.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H20O6/c1-5-12-8(3)14(18)10(16(20)22-12)7-11-15(19)9(4)13(6-2)23-17(11)21/h18-19H,5-7H2,1-4H3 |
| Smiles | CCC1=C(C(=C(C(=O)O1)CC2=C(C(=C(OC2=O)CC)C)O)O)C |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Pyranones and derivatives |
| Np Classifier Superclass | Cyclic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Anaphalis Busua (Plant) Rel Props:Reference:ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Helichrysum Italicum (Plant) Rel Props:Source_db:npass_chem_all