(1R,2E,6Z,10R)-7,11,11-trimethylbicyclo[8.1.0]undeca-2,6-diene-3-carbaldehyde
PubChem CID: 102056373
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC2CC2CCC1 |
| Np Classifier Class | Bicyclogermacrane sesquiterpenoids |
| Deep Smiles | O=C/C=C/[C@@H][C@H]C3C)C))CC/C=CCC%10)))/C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCCCC2CC2CCC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 346.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,2E,6Z,10R)-7,11,11-trimethylbicyclo[8.1.0]undeca-2,6-diene-3-carbaldehyde |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O |
| Scaffold Graph Node Bond Level | C1=CCCC2CC2C=CCC1 |
| Inchi Key | BLCUVJCHWZPQCX-BCOFSZNVSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | lepidozenal |
| Esol Class | Soluble |
| Functional Groups | C/C(C=O)=CC, C/C=C(C)C |
| Compound Name | (1R,2E,6Z,10R)-7,11,11-trimethylbicyclo[8.1.0]undeca-2,6-diene-3-carbaldehyde |
| 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 | 2.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H22O/c1-11-5-4-6-12(10-16)9-14-13(8-7-11)15(14,2)3/h5,9-10,13-14H,4,6-8H2,1-3H3/b11-5-,12-9+/t13-,14-/m1/s1 |
| Smiles | C/C/1=C/CC/C(=C\[C@@H]2[C@H](C2(C)C)CC1)/C=O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Annona Muricata (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199611)11:6<333::aid-ffj582>3.0.co;2-o - 2. Outgoing r'ship
FOUND_INto/from Eucalyptus Camaldulensis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.935019