4-methoxy-3-methyl-6-[(1E,3E)-3-methylpenta-1,3-dienyl]pyran-2-one
PubChem CID: 14844709
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCC1 |
| Np Classifier Class | 2-pyrone derivatives |
| Deep Smiles | C/C=C/C=C/cccOC))cc=O)o6))C)))))))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Pyrans |
| Scaffold Graph Node Level | OC1CCCCO1 |
| Classyfire Subclass | Pyranones and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 409.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-methoxy-3-methyl-6-[(1E,3E)-3-methylpenta-1,3-dienyl]pyran-2-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H16O3 |
| Scaffold Graph Node Bond Level | O=c1cccco1 |
| Inchi Key | LQSMAOQNHULBNK-CQCRHSALSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | cyercene i |
| Esol Class | Soluble |
| Functional Groups | c/C=C/C(C)=C/C, c=O, cOC, coc |
| Compound Name | 4-methoxy-3-methyl-6-[(1E,3E)-3-methylpenta-1,3-dienyl]pyran-2-one |
| Exact Mass | 220.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 220.26 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C13H16O3/c1-5-9(2)6-7-11-8-12(15-4)10(3)13(14)16-11/h5-8H,1-4H3/b7-6+,9-5+ |
| Smiles | C/C=C(\C)/C=C/C1=CC(=C(C(=O)O1)C)OC |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Cyclic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.764215