2-[(1R,2R,3E)-3-(bromomethylidene)-1,2-dimethylcyclopentyl]-5-methylphenol
PubChem CID: 12305606
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 20.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 312.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 2-[(1R,2R,3E)-3-(bromomethylidene)-1,2-dimethylcyclopentyl]-5-methylphenol |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C15H19BrO |
| Prediction Swissadme | 1.0 |
| Inchi Key | NMLVDTALIABULP-QBAKGOIMSA-N |
| Fcsp3 | 0.4666666666666667 |
| Logs | -5.057 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.841 |
| Compound Name | 2-[(1R,2R,3E)-3-(bromomethylidene)-1,2-dimethylcyclopentyl]-5-methylphenol |
| Prediction Hob Swissadme | 1.0 |
| 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 | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.706840470588235 |
| Inchi | InChI=1S/C15H19BrO/c1-10-4-5-13(14(17)8-10)15(3)7-6-12(9-16)11(15)2/h4-5,8-9,11,17H,6-7H2,1-3H3/b12-9+/t11-,15+/m0/s1 |
| Smiles | C[C@H]1/C(=C/Br)/CC[C@@]1(C)C2=C(C=C(C=C2)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Scandens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cymbidium Aloifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Delphinium Dictyocarpum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Eleutherococcus Giraldii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Isodon Flexicaulis (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Juniperus Serawschanica (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Ladeania Juncea (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Lespedeza Davidii (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Ligularia Atroviolacea (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Peucedanum Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Saponaria Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Scutellaria Glabra (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Solanum Aethiopicum (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Tectona Grandis (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Trifolium Pannonicum (Plant) Rel Props:Source_db:cmaup_ingredients