(12S)-1,3,3,8-tetramethyl-2-oxatricyclo[6.3.1.04,12]dodecane
PubChem CID: 5319153
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| 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 | C1CC2CCCC3CCC(C1)C23 |
| Np Classifier Class | Gorgonane sesquiterpenoids |
| Deep Smiles | CCCCCC[C@@H]6CCCC%10)))C)OC5C)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Oxolanes |
| Scaffold Graph Node Level | C1CC2CCCC3OCC(C1)C23 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 309.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (12S)-1,3,3,8-tetramethyl-2-oxatricyclo[6.3.1.04,12]dodecane |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H26O |
| Scaffold Graph Node Bond Level | C1CC2CCCC3OCC(C1)C23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PZKNYJWHOZUWDF-QQDZIMHKSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Rotatable Bond Count | 0.0 |
| Synonyms | (+)-maalioxide |
| Esol Class | Soluble |
| Functional Groups | COC |
| Compound Name | (12S)-1,3,3,8-tetramethyl-2-oxatricyclo[6.3.1.04,12]dodecane |
| Prediction Hob Swissadme | 0.0 |
| 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 | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.8206064 |
| Inchi | InChI=1S/C15H26O/c1-13(2)11-7-5-8-14(3)9-6-10-15(4,16-13)12(11)14/h11-12H,5-10H2,1-4H3/t11?,12-,14?,15?/m0/s1 |
| Smiles | CC1(C2CCCC3([C@H]2C(O1)(CCC3)C)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 Valeriana Jatamansii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Valeriana Officinalis (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279