Dehydroipomeamarone
PubChem CID: 92143153
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| Compound Synonyms | Dehydroipomeamarone, Ipomeamarone, dehydro-, T822N232NM, UNII-T822N232NM, 52691-02-8, 3-Penten-2-one, 4-methyl-1-(2,3,4,5-tetrahydro-5-methyl(2,3'-bifuran)-5-yl)-, (2R-cis)-, 4-Methyl-1-((2R,5S)-2,3,4,5-tetrahydro-5-methyl(2,3'-bifuran)-5-yl)-3-penten-2-one, Q27896956 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 39.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCCC2)C1 |
| Deep Smiles | CC=CC=O)C[C@]C)CC[C@@H]O5)ccocc5))))))))))))C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Heteroaromatic compounds |
| Scaffold Graph Node Level | C1COC(C2CCOC2)C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 344.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 1-[(2S,5R)-5-(furan-3-yl)-2-methyloxolan-2-yl]-4-methylpent-3-en-2-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H20O3 |
| Scaffold Graph Node Bond Level | c1cc(C2CCCO2)co1 |
| Inchi Key | QQYXBLIHHIHFCW-CABCVRRESA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | dehydroipomeamarone |
| Esol Class | Soluble |
| Functional Groups | CC(=O)C=C(C)C, COC, coc |
| Compound Name | Dehydroipomeamarone |
| Exact Mass | 248.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 248.32 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H20O3/c1-11(2)8-13(16)9-15(3)6-4-14(18-15)12-5-7-17-10-12/h5,7-8,10,14H,4,6,9H2,1-3H3/t14-,15+/m1/s1 |
| Smiles | CC(=CC(=O)C[C@@]1(CC[C@@H](O1)C2=COC=C2)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Ipomoea Batatas (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/16658760