(4S,5S)-Germacrone-4,5-epoxide
PubChem CID: 91753231
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| Compound Synonyms | DWGVRYKQVZGSIB-GFKCUXFZSA-N, (4S,5S)-Germacrone-4,5-epoxide |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 29.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCCC2CC2CC1C |
| Np Classifier Class | Germacrane sesquiterpenoids |
| Deep Smiles | CC=CCC[C@@]C)O[C@H]3CC=CC)C))C=O)C%11 |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CC2OC2CCCCCC1O |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 399.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1S,10R)-6,10-dimethyl-3-propan-2-ylidene-11-oxabicyclo[8.1.0]undec-6-en-4-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O2 |
| Scaffold Graph Node Bond Level | C=C1CC2OC2CCC=CCC1=O |
| Prediction Swissadme | 0.0 |
| Inchi Key | DWGVRYKQVZGSIB-LSDHHAIUSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.629 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.492 |
| Synonyms | (4s,5s)-germacrone-4,5-epoxide, germacrone-4,5-epoxide <, (4s,5s)->, |
| Esol Class | Soluble |
| Functional Groups | CC(=O)C(C)=C(C)C, CC=C(C)C, C[C@@H]1O[C@@]1(C)C |
| Compound Name | (4S,5S)-Germacrone-4,5-epoxide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 234.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 234.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.0317017999999996 |
| Inchi | InChI=1S/C15H22O2/c1-10(2)12-9-14-15(4,17-14)7-5-6-11(3)8-13(12)16/h6,14H,5,7-9H2,1-4H3/t14-,15+/m0/s1 |
| Smiles | CC1=CCC[C@@]2([C@@H](O2)CC(=C(C)C)C(=O)C1)C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
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