Yqqjzghnuobyeg-cqdkdkbssa-
PubChem CID: 11822545
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| Compound Synonyms | YQQJZGHNUOBYEG-CQDKDKBSSA-, (3s,3as,8bs)-3a-(bromomethyl)-3,6,8b-trimethyl-2,3,3a,8b-tetrahydro-1h-benzo[b]cyclopenta[d]furan, InChI=1/C15H19BrO/c1-10-4-5-12-13(8-10)17-15(9-16)11(2)6-7-14(12,15)3/h4-5,8,11H,6-7,9H2,1-3H3/t11-,14-,15-/m0/s1 |
|---|---|
| Topological Polar Surface Area | 9.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 318.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3S,3aS,8bS)-3a-(bromomethyl)-3,6,8b-trimethyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Molecular Formula | C15H19BrO |
| Prediction Swissadme | 0.0 |
| Inchi Key | YQQJZGHNUOBYEG-CQDKDKBSSA-N |
| Fcsp3 | 0.6 |
| Logs | -5.846 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.911 |
| Compound Name | Yqqjzghnuobyeg-cqdkdkbssa- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 294.062 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 294.062 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 295.21 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.738340470588235 |
| Inchi | InChI=1S/C15H19BrO/c1-10-4-5-12-13(8-10)17-15(9-16)11(2)6-7-14(12,15)3/h4-5,8,11H,6-7,9H2,1-3H3/t11-,14-,15-/m0/s1 |
| Smiles | C[C@H]1CC[C@@]2([C@]1(OC3=C2C=CC(=C3)C)CBr)C |
| 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