Furano-4(15)-eudesmen-1-one
PubChem CID: 91749467
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| Compound Synonyms | furano-4(15)-eudesmen-1-one, VWLFWHISRMKWNE-CDKPOMLUSA-N |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(C)C2CC3CCCC3CC12 |
| Np Classifier Class | Eudesmane sesquiterpenoids |
| Deep Smiles | C=CCCC=O)[C@]C6CCC=COC5C9))))C)))))C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Naphthofurans |
| Scaffold Graph Node Level | CC1CCC(O)C2CC3OCCC3CC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 421.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (8aR)-3,8a-dimethyl-5-methylidene-4,4a,6,7,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-8-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H20O2 |
| Scaffold Graph Node Bond Level | C=C1CCC(=O)C2CC3OC=CC3CC12 |
| Inchi Key | VWLFWHISRMKWNE-CDKPOMLUSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | furano-4(15)-eudesmen-1-one |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC(C)=O, CC1=COCC1 |
| Compound Name | Furano-4(15)-eudesmen-1-one |
| Exact Mass | 232.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 232.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 232.32 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H20O2/c1-9-4-5-14(16)15(3)7-13-11(6-12(9)15)10(2)8-17-13/h8,11-13H,1,4-7H2,2-3H3/t11?,12?,13?,15-/m1/s1 |
| Smiles | CC1=COC2C1CC3C(=C)CCC(=O)[C@@]3(C2)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2017.1372314 - 2. Outgoing r'ship
FOUND_INto/from Hyssopus Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1442753 - 3. Outgoing r'ship
FOUND_INto/from Pelargonium Graveolens (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1442753