Pentacyclo(4.2.0.0~2,5~.0~3,8~.0~4,7~)octa-1,3-diene
PubChem CID: 57357909
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| Compound Synonyms | Cubenene, DTXSID70723931, 29837-12-5, Pentacyclo[4.2.0.0~2,5~.0~3,8~.0~4,7~]octa-1,3-diene, pentacyclo(4.2.0.02,5.03,8.04,7)octa-1,3-diene, pentacyclo[4.2.0.02,5.03,8.04,7]octa-1,3-diene, Pentacyclo(4.2.0.0~2,5~.0~3,8~.0~4,7~)octa-1,3-diene, DTXCID70674676, 6beta,7beta,10beta-Cadina-1,4-diene |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C12C3C4C1C1C2C3C41 |
| Deep Smiles | CCCC4=CC6C6=C64 |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Polycyclic hydrocarbons |
| Description | Flavouring compound [Flavornet] |
| Scaffold Graph Node Level | C12C3C4C1C1C2C3C41 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 296.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | pentacyclo[4.2.0.02,5.03,8.04,7]octa-1,3-diene |
| Class | Polycyclic hydrocarbons |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | -0.9 |
| Superclass | Hydrocarbons |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H4 |
| Scaffold Graph Node Bond Level | C12=C3C4C1=C1C2C3C14 |
| Inchi Key | KWFAQPWLROZBAY-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 6b,7b,10b-Cadina-1,4-diene, 6Β,7β,10β-cadina-1,4-diene, cubenene |
| Esol Class | Highly soluble |
| Functional Groups | C12=C3C4C1=C1C2C3C14 |
| Compound Name | Pentacyclo(4.2.0.0~2,5~.0~3,8~.0~4,7~)octa-1,3-diene |
| Kingdom | Organic compounds |
| Exact Mass | 100.031 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 100.031 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 100.12 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C8H4/c1-2-5-3(1)7-4(1)6(2)8(5)7/h1-3,6H |
| Smiles | C12C3C4C1=C5C2C3=C45 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Polycyclic hydrocarbons |
- 1. Outgoing r'ship
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