(1R,3R,6S,8R,11R)-8-bromo-4,11,12,12-tetramethyl-7-oxatricyclo[6.3.1.01,6]dodeca-4,9-diene-3,11-diol
PubChem CID: 21637490
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 49.7 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 498.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,3R,6S,8R,11R)-8-bromo-4,11,12,12-tetramethyl-7-oxatricyclo[6.3.1.01,6]dodeca-4,9-diene-3,11-diol |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C15H21BrO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AZEHQKRQHNFRMW-VEESAYDSSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -3.525 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.317 |
| Compound Name | (1R,3R,6S,8R,11R)-8-bromo-4,11,12,12-tetramethyl-7-oxatricyclo[6.3.1.01,6]dodeca-4,9-diene-3,11-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 328.067 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.067 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 329.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8451508000000003 |
| Inchi | InChI=1S/C15H21BrO3/c1-9-7-11-14(8-10(9)17)12(2,3)15(16,19-11)6-5-13(14,4)18/h5-7,10-11,17-18H,8H2,1-4H3/t10-,11+,13-,14+,15+/m1/s1 |
| Smiles | CC1=C[C@H]2[C@]3(C[C@H]1O)[C@](C=C[C@@](C3(C)C)(O2)Br)(C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Scandens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eleutherococcus Giraldii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Isodon Flexicaulis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Lespedeza Davidii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Saponaria Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Solanum Aethiopicum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Tectona Grandis (Plant) Rel Props:Source_db:cmaup_ingredients