2,5-epoxy-megastigma-6(Z),8(E)-diene
PubChem CID: 14542439
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| Compound Synonyms | SCHEMBL11358013, RRUCICKXWFEVIP-WEYXYWBQSA-N, 2,5-epoxy-megastigma-6(Z),8(E)-diene |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 9.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC1C2 |
| Np Classifier Class | Apocarotenoids (β-), Megastigmanes |
| Deep Smiles | C/C=C/C=C/CC)CCCC/6C)C))O5 |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Oxolanes |
| Scaffold Graph Node Level | CC1CC2CCC1O2 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 298.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2E)-2-[(E)-but-2-enylidene]-1,3,3-trimethyl-7-oxabicyclo[2.2.1]heptane |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H20O |
| Scaffold Graph Node Bond Level | C=C1CC2CCC1O2 |
| Inchi Key | RRUCICKXWFEVIP-WEYXYWBQSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | (z,e)-2,5-epoxy-6,8-megastigmadiene |
| Esol Class | Soluble |
| Functional Groups | C/C=C/C=C(C)C, COC |
| Compound Name | 2,5-epoxy-megastigma-6(Z),8(E)-diene |
| Exact Mass | 192.151 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 192.151 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 192.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C13H20O/c1-5-6-7-10-12(2,3)11-8-9-13(10,4)14-11/h5-7,11H,8-9H2,1-4H3/b6-5+,10-7+ |
| Smiles | C/C=C/C=C/1\C(C2CCC1(O2)C)(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Apocarotenoids |
- 1. Outgoing r'ship
FOUND_INto/from Equisetum Palustre (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700020