1,2-Dehydrosesquicineole
PubChem CID: 6429153
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| Compound Synonyms | 1,2-Dehydrosesquicineole, GWHXPRLXLILZQF-MLCCFXAWSA-N |
|---|---|
| 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 | C1CC2CCC1CC2 |
| Np Classifier Class | Bisabolane sesquiterpenoids |
| Deep Smiles | CC=CCCCC)O[C@]C)CCC6=CC6)))))))))))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Pyrans |
| Scaffold Graph Node Level | C1CC2CCC1CO2 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 335.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (1R)-1,3-dimethyl-3-(4-methylpent-3-enyl)-2-oxabicyclo[2.2.2]oct-4-ene |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | C1=C2CCC(C1)OC2 |
| Inchi Key | GWHXPRLXLILZQF-MLCCFXAWSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 1,2-dehydrosesquicineole |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, COC |
| Compound Name | 1,2-Dehydrosesquicineole |
| Exact Mass | 220.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 220.35 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H24O/c1-12(2)6-5-9-15(4)13-7-10-14(3,16-15)11-8-13/h6-7H,5,8-11H2,1-4H3/t14-,15?/m0/s1 |
| Smiles | CC(=CCCC1(C2=CC[C@](O1)(CC2)C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Ajania Fruticulosa (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199903/04)14:2<112::aid-ffj786>3.0.co;2-1 - 2. Outgoing r'ship
FOUND_INto/from Carissa Spinarum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2009.9700198