4-bromo-2-[(1R,2S)-1,2-dimethyl-3-methylene-cyclopentyl]-5-methyl-phenol
PubChem CID: 470278
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| Compound Synonyms | CHEMBL4099907, Allolaurinterol, BDBM50260459, 4-bromo-2-[(1R,2S)-1,2-dimethyl-3-methylene-cyclopentyl]-5-methyl-phenol, Phenol, 4-bromo-2-[(1R,2S)-1,2-dimethyl-3-methylenecyclopentyl]-5-methyl- |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 314.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 4-bromo-2-[(1R,2S)-1,2-dimethyl-3-methylidenecyclopentyl]-5-methylphenol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 4.9 |
| Is Pains | False |
| Molecular Formula | C15H19BrO |
| Prediction Swissadme | 1.0 |
| Inchi Key | MVAODKJBZLOXDH-XHDPSFHLSA-N |
| Fcsp3 | 0.4666666666666667 |
| Rotatable Bond Count | 1.0 |
| Compound Name | 4-bromo-2-[(1R,2S)-1,2-dimethyl-3-methylene-cyclopentyl]-5-methyl-phenol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 294.062 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| 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 | 0.0 |
| Esol | -4.927340470588235 |
| Inchi | InChI=1S/C15H19BrO/c1-9-5-6-15(4,11(9)3)12-8-13(16)10(2)7-14(12)17/h7-8,11,17H,1,5-6H2,2-4H3/t11-,15+/m0/s1 |
| Smiles | C[C@H]1C(=C)CC[C@@]1(C)C2=C(C=C(C(=C2)Br)C)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cymbidium Aloifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Delphinium Dictyocarpum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Juglans Mandshurica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Juniperus Serawschanica (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Ladeania Juncea (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Ligularia Atroviolacea (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Peucedanum Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Trifolium Pannonicum (Plant) Rel Props:Source_db:cmaup_ingredients