2-(2,4-Hexadiynylidene)-1,6-dioxaspiro[4,4]non-3-ene
PubChem CID: 91751298
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| Compound Synonyms | ZDRLUYUPSIVYOD-ZHMYCGPMSA-N, 2-(2,4-Hexadiynylidene)-1,6-dioxaspiro[4,4]non-3-ene |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 18.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2(CCCC2)C1 |
| Deep Smiles | C/C=C/C=C/C=CC=CCO5)CCCO5 |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | CC1CCC2(CCCO2)O1 |
| Classyfire Subclass | Ethers |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 336.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2E)-2-[(2E,4E)-hexa-2,4-dienylidene]-1,6-dioxaspiro[4.4]non-3-ene |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H16O2 |
| Scaffold Graph Node Bond Level | C=C1C=CC2(CCCO2)O1 |
| Inchi Key | ZDRLUYUPSIVYOD-ZHMYCGPMSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 2-(2,4-hexadiynylidene)-1,6-dioxaspiro[4,4]non-3-ene |
| Esol Class | Soluble |
| Functional Groups | C/C=C/C=C/C=C1C=CC(C)(OC)O1 |
| Compound Name | 2-(2,4-Hexadiynylidene)-1,6-dioxaspiro[4,4]non-3-ene |
| Exact Mass | 204.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 204.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 204.26 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 3.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C13H16O2/c1-2-3-4-5-7-12-8-10-13(15-12)9-6-11-14-13/h2-5,7-8,10H,6,9,11H2,1H3/b3-2+,5-4+,12-7+ |
| Smiles | C/C=C/C=C/C=C/1\C=CC2(O1)CCCO2 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 3.0 |
| Egan Rule | True |
| Np Classifier Superclass | Cyclic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Glebionis Coronaria (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1781