Nordavanone
PubChem CID: 6431481
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| Compound Synonyms | Nordavanone, RNEVZQGFNUZDJC-CSUXEGHOSA-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 | C1CCCC1 |
| Np Classifier Class | Acyclic monoterpenoids |
| Deep Smiles | C=C[C@@]C)CC[C@H]O5)CC=O)C))C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Oxolanes |
| Scaffold Graph Node Level | C1CCOC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 222.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 3-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]butan-2-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H18O2 |
| Scaffold Graph Node Bond Level | C1CCOC1 |
| Inchi Key | RNEVZQGFNUZDJC-CSUXEGHOSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | nordavanone |
| Esol Class | Very soluble |
| Functional Groups | C=CC, CC(C)=O, COC |
| Compound Name | Nordavanone |
| Exact Mass | 182.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 182.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 182.26 |
| 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/C11H18O2/c1-5-11(4)7-6-10(13-11)8(2)9(3)12/h5,8,10H,1,6-7H2,2-4H3/t8?,10-,11-/m0/s1 |
| Smiles | CC([C@@H]1CC[C@](O1)(C)C=C)C(=O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Judaica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730070204 - 2. Outgoing r'ship
FOUND_INto/from Artemisia Pallens (Plant) Rel Props:Reference:ISBN:9770972795006