(3R,5aS,9aR)-2,2,5a,9-Tetramethyl-3,4,5,5a,6,7-hexahydro-2H-3,9a-methanobenzo[b]oxepine
PubChem CID: 527157
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | .alpha.-Agarofuran, Dehydrodeoxybaimuxinol, ZLQADKTVJQXDIG-UHFFFAOYSA-N, 5.beta.,10.alpha.-Eudesm-3-ene, 5,11-epoxy-, (3R,5aS,9aR)-2,2,5a,9-Tetramethyl-3,4,5,5a,6,7-hexahydro-2H-3,9a-methanobenzo[b]oxepine, 2H-3,9a-Methano-1-benzoxepin, 3,4,5,5a,6,7-hexahydro-2,2,5a,9-tetramethyl-, (3R,5aS,9aR)-, 2H-3,9a-Methano-1-benzoxepin, 3,4,5,5a,6,7-hexahydro-2,2,5a,9-tetramethyl-, [3R-(3.alpha.,5a.alpha.,9a.alpha.)]- |
|---|---|
| Topological Polar Surface Area | 9.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 354.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodec-2-ene |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C15H24O |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZLQADKTVJQXDIG-UHFFFAOYSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.485 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.004 |
| Compound Name | (3R,5aS,9aR)-2,2,5a,9-Tetramethyl-3,4,5,5a,6,7-hexahydro-2H-3,9a-methanobenzo[b]oxepine |
| 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 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1277071999999997 |
| Inchi | InChI=1S/C15H24O/c1-11-6-5-8-14(4)9-7-12-10-15(11,14)16-13(12,2)3/h6,12H,5,7-10H2,1-4H3 |
| Smiles | CC1=CCCC2(C13CC(CC2)C(O3)(C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Agallochum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aquilaria Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients