Bruguierol A
PubChem CID: 24746051
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Bruguierol A, (1R,9S)-1-Methyl-12-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-ol |
|---|---|
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 240.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,9S)-1-methyl-12-oxatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-5-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C12H14O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZQFOIAZVGMJWKM-CMPLNLGQSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.83 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.928 |
| Compound Name | Bruguierol A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 190.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 190.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 190.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6155432571428574 |
| Inchi | InChI=1S/C12H14O2/c1-12-5-4-10(14-12)7-8-6-9(13)2-3-11(8)12/h2-3,6,10,13H,4-5,7H2,1H3/t10-,12+/m0/s1 |
| Smiles | C[C@]12CC[C@H](O1)CC3=C2C=CC(=C3)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bruguiera Gymnorhiza (Plant) Rel Props:Source_db:cmaup_ingredients