1,2-Epoxyhumulene
PubChem CID: 6432846
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| Compound Synonyms | 1,2-Epoxyhumulene, MNJMQINRKGQYTP-WEVVVXLNSA-N |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 12.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC2CC2CCCC1 |
| Np Classifier Class | Humulane sesquiterpenoids |
| Deep Smiles | CCCCCCC)OC3CC/C=C/C%12)))C)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Epoxides |
| Scaffold Graph Node Level | C1CCCCC2OC2CCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 279.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (4E)-3,3,7,11-tetramethyl-12-oxabicyclo[9.1.0]dodec-4-ene |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H26O |
| Scaffold Graph Node Bond Level | C1=CCCC2OC2CCCCC1 |
| Inchi Key | MNJMQINRKGQYTP-WEVVVXLNSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 1,2-epoxy-humulene |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C/C, CC1OC1(C)C |
| Compound Name | 1,2-Epoxyhumulene |
| Exact Mass | 222.198 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.198 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 222.37 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H26O/c1-12-7-5-9-14(2,3)11-13-15(4,16-13)10-6-8-12/h5,9,12-13H,6-8,10-11H2,1-4H3/b9-5+ |
| Smiles | CC1CCCC2(C(O2)CC(/C=C/C1)(C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9701025 - 2. Outgoing r'ship
FOUND_INto/from Salvia Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2010.10643821