[(3R)-5-[(1R,3R)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-1-en-3-yl] acetate
PubChem CID: 162867194
Connections displayed (default: 10).
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| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 400.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(3R)-5-[(1R,3R)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-1-en-3-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Molecular Formula | C17H27BrO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IVTANVHGFZUUDU-INMHGKMJSA-N |
| Fcsp3 | 0.7058823529411765 |
| Logs | -5.379 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.114 |
| Compound Name | [(3R)-5-[(1R,3R)-3-bromo-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-1-en-3-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 342.119 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 342.119 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 343.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.489391 |
| Inchi | InChI=1S/C17H27BrO2/c1-7-17(6,20-13(3)19)11-10-14-12(2)8-9-15(18)16(14,4)5/h7,14-15H,1-2,8-11H2,3-6H3/t14-,15-,17+/m1/s1 |
| Smiles | CC(=O)O[C@](C)(CC[C@@H]1C(=C)CC[C@H](C1(C)C)Br)C=C |
| Nring | 1.0 |
| 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 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