(5S)-2,5-Dihydro-5-methyl-2-oxo-3-furantridecanal
PubChem CID: 10902491
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| Compound Synonyms | 156764-90-8, (5S)-2,5-Dihydro-5-methyl-2-oxo-3-furantridecanal, 13-((2S)-2-methyl-5-oxo-2H-furan-4-yl)tridecanal, 13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecanal, DTXSID001230789 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC1 |
| Np Classifier Class | Acetogenins |
| Deep Smiles | O=CCCCCCCCCCCCCC=C[C@@H]OC5=O)))C |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | OC1CCCO1 |
| Classyfire Subclass | Fatty alcohols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 333.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 13-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tridecanal |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H30O3 |
| Scaffold Graph Node Bond Level | O=C1C=CCO1 |
| Inchi Key | CWCAGZXBGYHWNE-INIZCTEOSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 13.0 |
| Synonyms | squamostanal a |
| Esol Class | Moderately soluble |
| Functional Groups | CC1=CCOC1=O, CC=O |
| Compound Name | (5S)-2,5-Dihydro-5-methyl-2-oxo-3-furantridecanal |
| Exact Mass | 294.219 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 294.219 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 294.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C18H30O3/c1-16-15-17(18(20)21-16)13-11-9-7-5-3-2-4-6-8-10-12-14-19/h14-16H,2-13H2,1H3/t16-/m0/s1 |
| Smiles | C[C@H]1C=C(C(=O)O1)CCCCCCCCCCCCC=O |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Linear polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Annona Squamosa (Plant) Rel Props:Reference:ISBN:9788185042145