(2S)-2-[(2R,5S)-5-ethenyl-5-methyloxolan-2-yl]-6-methylhept-5-en-3-one
PubChem CID: 101796751
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| 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)[C@@H]C=O)CC=CC)C)))))C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Oxolanes |
| Scaffold Graph Node Level | C1CCOC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 326.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2S)-2-[(2R,5S)-5-ethenyl-5-methyloxolan-2-yl]-6-methylhept-5-en-3-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O2 |
| Scaffold Graph Node Bond Level | C1CCOC1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FJKKZNIYYVEYOL-BPLDGKMQSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.02 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.449 |
| Synonyms | cis-beta-davanone |
| Esol Class | Soluble |
| Functional Groups | C=CC, CC(C)=O, CC=C(C)C, COC |
| Compound Name | (2S)-2-[(2R,5S)-5-ethenyl-5-methyloxolan-2-yl]-6-methylhept-5-en-3-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 236.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 236.35 |
| 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 |
| Esol | -3.073301 |
| Inchi | InChI=1S/C15H24O2/c1-6-15(5)10-9-14(17-15)12(4)13(16)8-7-11(2)3/h6-7,12,14H,1,8-10H2,2-5H3/t12-,14-,15-/m1/s1 |
| Smiles | C[C@@H]([C@H]1CC[C@@](O1)(C)C=C)C(=O)CC=C(C)C |
| Nring | 1.0 |
| 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 Pallens (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all