(4R,4aS,6R)-3',3',4,4a-tetramethylspiro[4,5,7,8-tetrahydro-3H-naphthalene-6,2'-oxirane]-2-one
PubChem CID: 102361907
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL3914219 |
|---|---|
| Topological Polar Surface Area | 29.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 421.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4R,4aS,6R)-3',3',4,4a-tetramethylspiro[4,5,7,8-tetrahydro-3H-naphthalene-6,2'-oxirane]-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C15H22O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NBJSLZLLGUKEDK-WKPIXPDZSA-N |
| Fcsp3 | 0.8 |
| Logs | -3.581 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.271 |
| Compound Name | (4R,4aS,6R)-3',3',4,4a-tetramethylspiro[4,5,7,8-tetrahydro-3H-naphthalene-6,2'-oxirane]-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 234.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 234.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6159017999999996 |
| Inchi | InChI=1S/C15H22O2/c1-10-7-12(16)8-11-5-6-15(9-14(10,11)4)13(2,3)17-15/h8,10H,5-7,9H2,1-4H3/t10-,14+,15-/m1/s1 |
| Smiles | C[C@@H]1CC(=O)C=C2[C@]1(C[C@]3(CC2)C(O3)(C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chrysopogon Zizanioides (Plant) Rel Props:Source_db:cmaup_ingredients