[(1S,1'S,2S,4R,4'S,5'S)-4'-bromo-5'-chloro-1,3,3,5'-tetramethylspiro[7-oxabicyclo[2.2.1]heptane-2,2'-cyclohexane]-1'-yl] acetate
PubChem CID: 162951160
Connections displayed (default: 10).
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| Topological Polar Surface Area | 35.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 510.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1S,1'S,2S,4R,4'S,5'S)-4'-bromo-5'-chloro-1,3,3,5'-tetramethylspiro[7-oxabicyclo[2.2.1]heptane-2,2'-cyclohexane]-1'-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C17H26BrClO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DVONIFXCMJQOGF-ASANIRNASA-N |
| Fcsp3 | 0.9411764705882352 |
| Logs | -4.27 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.928 |
| Compound Name | [(1S,1'S,2S,4R,4'S,5'S)-4'-bromo-5'-chloro-1,3,3,5'-tetramethylspiro[7-oxabicyclo[2.2.1]heptane-2,2'-cyclohexane]-1'-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 392.075 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 392.075 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 393.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.7133438000000005 |
| Inchi | InChI=1S/C17H26BrClO3/c1-10(20)21-13-9-15(4,19)11(18)8-17(13)14(2,3)12-6-7-16(17,5)22-12/h11-13H,6-9H2,1-5H3/t11-,12+,13-,15-,16-,17+/m0/s1 |
| Smiles | CC(=O)O[C@H]1C[C@]([C@H](C[C@@]12[C@@]3(CC[C@H](C2(C)C)O3)C)Br)(C)Cl |
| Nring | 6.0 |
| 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