Furanoeremophil-1-one
PubChem CID: 91749468
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| Compound Synonyms | furanoeremophil-1-one, MHEQQQWHNMVBFL-PJRDJYAKSA-N |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 30.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CC3CCCC3CC12 |
| Np Classifier Class | Eremophilane sesquiterpenoids |
| Deep Smiles | O=CCC[C@@H][C@@]C6Ccoccc5C9))C)))))))C))C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCCC2CC3CCOC3CC12 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 338.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (4aR,5S)-3,4a,5-trimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1]benzofuran-8-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H20O2 |
| Scaffold Graph Node Bond Level | O=C1CCCC2Cc3ccoc3CC12 |
| Inchi Key | MHEQQQWHNMVBFL-PJRDJYAKSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | furanoeremophil-1-one |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, coc |
| Compound Name | Furanoeremophil-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 | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H20O2/c1-9-8-17-14-6-12-13(16)5-4-10(2)15(12,3)7-11(9)14/h8,10,12H,4-7H2,1-3H3/t10-,12?,15+/m0/s1 |
| Smiles | C[C@H]1CCC(=O)C2[C@@]1(CC3=C(C2)OC=C3C)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