4-bromo-2-[(1R,2R,3E)-3-(bromomethylidene)-1,2-dimethylcyclopentyl]-5-methylphenol
PubChem CID: 101385525
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| Topological Polar Surface Area | 20.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 341.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 4-bromo-2-[(1R,2R,3E)-3-(bromomethylidene)-1,2-dimethylcyclopentyl]-5-methylphenol |
| Prediction Hob | 1.0 |
| Xlogp | 5.2 |
| Molecular Formula | C15H18Br2O |
| Prediction Swissadme | 0.0 |
| Inchi Key | DVSNCQPMSPUOAI-SFZLUGTCSA-N |
| Fcsp3 | 0.4666666666666667 |
| Logs | -5.968 |
| Rotatable Bond Count | 1.0 |
| Logd | 4.053 |
| Compound Name | 4-bromo-2-[(1R,2R,3E)-3-(bromomethylidene)-1,2-dimethylcyclopentyl]-5-methylphenol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 373.97 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 371.972 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 374.11 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.616185866666667 |
| Inchi | InChI=1S/C15H18Br2O/c1-9-6-14(18)12(7-13(9)17)15(3)5-4-11(8-16)10(15)2/h6-8,10,18H,4-5H2,1-3H3/b11-8+/t10-,15+/m0/s1 |
| Smiles | C[C@H]1/C(=C/Br)/CC[C@@]1(C)C2=C(C=C(C(=C2)Br)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Juglans Mandshurica (Plant) Rel Props:Source_db:cmaup_ingredients