(1S,2R,4R)-2-bromo-4-[(2E,4E)-5-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]penta-2,4-dien-2-yl]-1-methylcyclohexan-1-ol
PubChem CID: 60199643
Connections displayed (default: 10).
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| Topological Polar Surface Area | 29.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 514.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,2R,4R)-2-bromo-4-[(2E,4E)-5-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]penta-2,4-dien-2-yl]-1-methylcyclohexan-1-ol |
| Prediction Hob | 1.0 |
| Xlogp | 5.3 |
| Molecular Formula | C20H32Br2O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PZQOXRKFZMYSOB-GDIXRRRYSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.616 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.023 |
| Compound Name | (1S,2R,4R)-2-bromo-4-[(2E,4E)-5-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]penta-2,4-dien-2-yl]-1-methylcyclohexan-1-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 464.075 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.077 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 464.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.8595484 |
| Inchi | InChI=1S/C20H32Br2O2/c1-14(15-8-12-20(5,23)17(22)13-15)7-6-10-19(4)11-9-16(21)18(2,3)24-19/h6-7,10,15-17,23H,8-9,11-13H2,1-5H3/b10-6+,14-7+/t15-,16-,17-,19-,20+/m1/s1 |
| Smiles | C/C(=C\C=C\[C@@]1(CC[C@H](C(O1)(C)C)Br)C)/[C@@H]2CC[C@]([C@@H](C2)Br)(C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 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