7R,8R-8-Hydroxy-4-isopropylidene-7-methylbicyclo[5.3.1]undec-1-ene
PubChem CID: 21160893
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| Compound Synonyms | KJKNNQHQAHDKSZ-GVEVTVJESA-N, 7-Methyl-4-(1-methylethylidene)bicyclo[5.3.1]undec-1-en-8-ol #, 7R,8R-8-Hydroxy-4-isopropylidene-7-methylbicyclo[5.3.1]undec-1-ene |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCC(CC1)C2 |
| Np Classifier Class | Eudesmane sesquiterpenoids |
| Deep Smiles | CC=CCC=CCC[C@H][C@]CC%10))C6)C))O))))))))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCC2CCCC(CC1)C2 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 333.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1Z,7R,8R)-7-methyl-4-propan-2-ylidenebicyclo[5.3.1]undec-1-en-8-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | C=C1CC=C2CCCC(CC1)C2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KJKNNQHQAHDKSZ-GVEVTVJESA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7333333333333333 |
| Logs | -4.544 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.17 |
| Synonyms | 7r,8r-8-hydroxy-4-isopropylidene-7-methylbicyclo(5.3.1) undec-1-ene |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C, CC(C)=C(C)C, CO |
| Compound Name | 7R,8R-8-Hydroxy-4-isopropylidene-7-methylbicyclo[5.3.1]undec-1-ene |
| Prediction Hob Swissadme | 0.0 |
| 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 | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.2600071999999995 |
| Inchi | InChI=1S/C15H24O/c1-11(2)13-6-4-12-5-7-14(16)15(3,10-12)9-8-13/h4,14,16H,5-10H2,1-3H3/b12-4-/t14-,15-/m1/s1 |
| Smiles | CC(=C1CC[C@@]2(C/C(=C\C1)/CC[C@H]2O)C)C |
| Nring | 5.0 |
| 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 Artemisia Capillaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Jatropha Curcas (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.886965