6',6',10,10-Tetramethylspiro[6-oxatricyclo[7.1.1.02,7]undec-2(7)-ene-5,2'-bicyclo[3.1.1]heptane]-3'-one
PubChem CID: 5320137
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CC(C2)C12CCC1C3CC(C3)CC1C2 |
| Np Classifier Class | Pinane monoterpenoids |
| Deep Smiles | O=CCCCCC6CCC=CO6)CCCC6C4C)C)))))))))))C4C)C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2CC(C2)C12CCC1C3CC(C3)CC1O2 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 611.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6',6',10,10-tetramethylspiro[6-oxatricyclo[7.1.1.02,7]undec-2(7)-ene-5,2'-bicyclo[3.1.1]heptane]-3'-one |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H28O2 |
| Scaffold Graph Node Bond Level | O=C1CC2CC(C2)C12CCC1=C(CC3CC1C3)O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YZHBEINUZQDPPT-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.85 |
| Rotatable Bond Count | 0.0 |
| Synonyms | aritasone |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=O, COC(C)=C(C)C |
| Compound Name | 6',6',10,10-Tetramethylspiro[6-oxatricyclo[7.1.1.02,7]undec-2(7)-ene-5,2'-bicyclo[3.1.1]heptane]-3'-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 300.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.209 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 300.4 |
| 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 |
| Esol | -4.1030404 |
| Inchi | InChI=1S/C20H28O2/c1-18(2)11-7-14(18)13-5-6-20(22-15(13)8-11)16-9-12(10-17(20)21)19(16,3)4/h11-12,14,16H,5-10H2,1-4H3 |
| Smiles | CC1(C2CC1C3=C(C2)OC4(CC3)C5CC(C5(C)C)CC4=O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Chenopodium Ambrosioides (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Dysphania Ambrosioides (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279