1-(Furan-3-yl)-6-hydroxy-4,8-dimethylnonan-1-one
PubChem CID: 51551
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| Compound Synonyms | Dihydromyoporone, 1-(furan-3-yl)-6-hydroxy-4,8-dimethylnonan-1-one, 4,8-Dimethyl-1-(3-furyl)-6-hydroxy-1-nonanone, DTXSID60992871, CHEBI:174340, LMFA05000650, 1-(uran-3-yl)-6-hydroxy-4,8-dimethylnonan-1-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 50.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Deep Smiles | CCCCCCC)C)))O)))CCC=O)ccocc5 |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Fatty acyls |
| Description | Stress metabolite of sweet potato (Ipomoea batatas). Dihydromyoporone is found in sweet potato and root vegetables. |
| Scaffold Graph Node Level | C1CCOC1 |
| Classyfire Subclass | Fatty alcohols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 250.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(furan-3-yl)-6-hydroxy-4,8-dimethylnonan-1-one |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.7 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty alcohols |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O3 |
| Scaffold Graph Node Bond Level | c1ccoc1 |
| Inchi Key | BROZQMCDYUJKFQ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | 1-Nonanone, 4,8-dimethyl-1-(3-furyl)-6-hydroxy-, 4,8-Dimethyl-1-(3-furyl)-6-hydroxy-1-nonanone, 6-Myoporol, Dihydromyoporone, dihydromyoporone |
| Esol Class | Soluble |
| Functional Groups | CO, cC(C)=O, coc |
| Compound Name | 1-(Furan-3-yl)-6-hydroxy-4,8-dimethylnonan-1-one |
| Kingdom | Organic compounds |
| Exact Mass | 252.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 252.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 252.35 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H24O3/c1-11(2)8-14(16)9-12(3)4-5-15(17)13-6-7-18-10-13/h6-7,10-12,14,16H,4-5,8-9H2,1-3H3 |
| Smiles | CC(C)CC(CC(C)CCC(=O)C1=COC=C1)O |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Fatty alcohols |
- 1. Outgoing r'ship
FOUND_INto/from Ipomoea Batatas (Plant) Rel Props:Source_db:fooddb_chem_all