Liguloxide
PubChem CID: 6429300
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| Compound Synonyms | Liguloxide, (1R,2S,6R,9S)-2,6,10,10-tetramethyl-11-oxatricyclo(7.2.1.01,5)dodecane, (1R,2S,6R,9S)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,5]dodecane, 21764-22-7 |
|---|---|
| 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 | C1CC2CCC3(CCCC3C1)C2 |
| Np Classifier Class | Guaiane sesquiterpenoids |
| Deep Smiles | C[C@@H]CC[C@H]C[C@@]C7CC[C@@H]5C)))))OC5C)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Oxolanes |
| Scaffold Graph Node Level | C1CC2COC3(CCCC3C1)C2 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 296.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,2S,6R,9S)-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,5]dodecane |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H26O |
| Scaffold Graph Node Bond Level | C1CC2COC3(CCCC3C1)C2 |
| Inchi Key | GXMJXGUEPXEOGR-VJYADGHHSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | liguloxide |
| Esol Class | Soluble |
| Functional Groups | COC |
| Compound Name | Liguloxide |
| 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 | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H26O/c1-10-5-7-12-9-15(16-14(12,3)4)11(2)6-8-13(10)15/h10-13H,5-9H2,1-4H3/t10-,11+,12+,13?,15-/m1/s1 |
| Smiles | C[C@@H]1CC[C@H]2C[C@@]3(C1CC[C@@H]3C)OC2(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 Aster Ageratoides (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9699408 - 2. Outgoing r'ship
FOUND_INto/from Ligusticum Porteri (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1584 - 3. Outgoing r'ship
FOUND_INto/from Torilis Leptophylla (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10662596