1-Ipomeanol
PubChem CID: 161819
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| Compound Synonyms | 1-Ipomeanol, 34435-70-6, 5-(furan-3-yl)-5-hydroxypentan-2-one, (+/-)-1-Ipomeanol, 5-(3-Furyl)-5-hydroxy-2-pentanone, 5-(3-Furanyl)-5-hydroxy-2-pentanone, BRN 1240274, 2-Pentanone, 5-(3-furanyl)-5-hydroxy-, UNII-8V19Z051YG, 8V19Z051YG, 2-Pentanone, 5-(3-furyl)-5-hydroxy-, SCHEMBL17393671, DTXSID00955985, CHEBI:173765, JBA43570, 1-(3-furyl)-1-hydroxy-4-pentanone, 5-[3-Furyl]-5-hydroxy-2-pentanon, 1-(3-Furanyl)-1-hydroxy-4-pentanone, 5-(uran-3-yl)-5-hydroxypentan-2-one, 5-(3-Furanyl)-5-hydroxy-2-pentanone, 9CI, 2-Pentanone, 5-(3-furanyl)-5-hydroxy-(9CI), 2-Pentanone, 5-(3-furanyl)-5-hydroxy- (9CI), Q27271053 |
|---|---|
| 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 | CC=O)CCCccocc5)))))O |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Heteroaromatic compounds |
| Scaffold Graph Node Level | C1CCOC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 156.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-(furan-3-yl)-5-hydroxypentan-2-one |
| Class | Heteroaromatic compounds |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.1 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H12O3 |
| Scaffold Graph Node Bond Level | c1ccoc1 |
| Inchi Key | IGGLYMZTLQKWGT-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 2-Pentanone, 5-(3-furanyl)-5-hydroxy- (9ci), 5-(3-Furanyl)-5-hydroxy-2-pentanone, 5-(3-Furanyl)-5-hydroxy-2-pentanone, 9ci, 5-(3-Furyl)-5-hydroxy-2-pentanone, 1-(3-Furyl)-1-hydroxy-4-pentanone, 1-Ipomeanol, 1-ipomeanol |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O, CO, coc |
| Compound Name | 1-Ipomeanol |
| Kingdom | Organic compounds |
| Exact Mass | 168.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 168.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 168.19 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C9H12O3/c1-7(10)2-3-9(11)8-4-5-12-6-8/h4-6,9,11H,2-3H2,1H3 |
| Smiles | CC(=O)CCC(C1=COC=C1)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Heteroaromatic compounds |
- 1. Outgoing r'ship
FOUND_INto/from Ipomoea Batatas (Plant) Rel Props:Reference:ISBN:9788172362300