2,2-Dimethyl-7-(2-methylpropyl)pyrano[4,3-b]pyran-5-one
PubChem CID: 15825656
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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 | CC1CCCC2CCCCC12 |
| Np Classifier Class | 2-pyrone derivatives |
| Deep Smiles | CCCcccOCC)C)C=Cc6c=O)o%10)))))))))))C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Pyrans |
| Scaffold Graph Node Level | OC1OCCC2OCCCC12 |
| Classyfire Subclass | Pyranones and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 436.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,2-dimethyl-7-(2-methylpropyl)pyrano[4,3-b]pyran-5-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H18O3 |
| Scaffold Graph Node Bond Level | O=c1occc2c1C=CCO2 |
| Inchi Key | YPRGBPOJDMIJCQ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 2,2-dimethyl-7-isobutyl-2h,5h-pyrano[4,3-b]pyran-5-one |
| Esol Class | Soluble |
| Functional Groups | c=O, cC=CC, cOC, coc |
| Compound Name | 2,2-Dimethyl-7-(2-methylpropyl)pyrano[4,3-b]pyran-5-one |
| Exact Mass | 234.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 234.29 |
| 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/C14H18O3/c1-9(2)7-10-8-12-11(13(15)16-10)5-6-14(3,4)17-12/h5-6,8-9H,7H2,1-4H3 |
| Smiles | CC(C)CC1=CC2=C(C=CC(O2)(C)C)C(=O)O1 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Cyclic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Perforatum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100606