Davanafuran
PubChem CID: 6427516
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| Compound Synonyms | Davanafuran, cis-Davanafuran, WBNXESGNGNWXSU-VBUNGHGYSA-N |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 22.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CCCC2)C1 |
| Np Classifier Class | Furans |
| Deep Smiles | C=C[C@@]C)CCCO5)[C@@H]cccco5)))))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Heteroaromatic compounds |
| Scaffold Graph Node Level | C1COC(CC2CCCO2)C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 239.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 2-[(1S)-1-[(5R)-5-ethenyl-5-methyloxolan-2-yl]ethyl]furan |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H18O2 |
| Scaffold Graph Node Bond Level | c1coc(CC2CCCO2)c1 |
| Inchi Key | WBNXESGNGNWXSU-VBUNGHGYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | cis-davanafuran, davanafuran, davanafuran,cis- |
| Esol Class | Soluble |
| Functional Groups | C=CC, COC, coc |
| Compound Name | Davanafuran |
| Exact Mass | 206.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 206.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 206.28 |
| 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/C13H18O2/c1-4-13(3)8-7-12(15-13)10(2)11-6-5-9-14-11/h4-6,9-10,12H,1,7-8H2,2-3H3/t10-,12?,13+/m1/s1 |
| Smiles | C[C@@H](C1CC[C@](O1)(C)C=C)C2=CC=CO2 |
| Np Classifier Biosynthetic Pathway | Polyketides, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Cyclic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Pallens (Plant) Rel Props:Reference:ISBN:9788183602525; ISBN:9788185042145