Humulene-6,7-oxide
PubChem CID: 91750424
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| Compound Synonyms | Humulene-6,7-oxide, CURDSHVMYFYNIX-GQRUBBQQSA-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 | C/C=CCOC3/C=C/CC/C=C/C%12)))C)C))))/C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Epoxides |
| Scaffold Graph Node Level | C1CCCCC2OC2CCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 358.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2E,5E,9E)-3,7,7,10-tetramethyl-12-oxabicyclo[9.1.0]dodeca-2,5,9-triene |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H22O |
| Scaffold Graph Node Bond Level | C1=CCCC=CC2OC2C=CC1 |
| Inchi Key | CURDSHVMYFYNIX-GQRUBBQQSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | humulene-6,7-oxide |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C1OC1/C=C(/C)C, C/C=C/C |
| Compound Name | Humulene-6,7-oxide |
| Exact Mass | 218.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 218.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 3.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H22O/c1-11-6-5-8-15(3,4)9-7-12(2)14-13(10-11)16-14/h5,7-8,10,13-14H,6,9H2,1-4H3/b8-5+,11-10+,12-7+ |
| Smiles | C/C/1=C\C2C(O2)/C(=C/CC(/C=C/C1)(C)C)/C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 3.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Microglossa Pyrifolia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1743