(2R,3R,4R,4aR)-3-bromo-1,4,4a,7-tetramethyl-2,3,4,5,8,9-hexahydrobenzo[7]annulen-2-ol
PubChem CID: 11688022
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | IQWBLQKYJOBMDF-ZGKBOVNRSA-N |
| Fcsp3 | 0.7333333333333333 |
| Rotatable Bond Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Compound Name | (2R,3R,4R,4aR)-3-bromo-1,4,4a,7-tetramethyl-2,3,4,5,8,9-hexahydrobenzo[7]annulen-2-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 298.093 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 298.093 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 382.0 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 299.25 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2R,3R,4R,4aR)-3-bromo-1,4,4a,7-tetramethyl-2,3,4,5,8,9-hexahydrobenzo[7]annulen-2-ol |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -3.5979624 |
| Inchi | InChI=1S/C15H23BrO/c1-9-5-6-12-10(2)14(17)13(16)11(3)15(12,4)8-7-9/h7,11,13-14,17H,5-6,8H2,1-4H3/t11-,13+,14+,15+/m0/s1 |
| Smiles | C[C@H]1[C@H]([C@@H](C(=C2[C@@]1(CC=C(CC2)C)C)C)O)Br |
| Xlogp | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C15H23BrO |
- 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 Juniperus Serawschanica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ladeania Juncea (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Ligularia Atroviolacea (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Peucedanum Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Scutellaria Glabra (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Trifolium Pannonicum (Plant) Rel Props:Source_db:cmaup_ingredients