CID 636649
PubChem CID: 636649
Connections displayed (default: 10).
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| Topological Polar Surface Area | 9.2 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 385.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,1'R,2R,2'R,4S)-2'-bromo-1'-chloro-1,1',3,3-tetramethylspiro[7-oxabicyclo[2.2.1]heptane-2,4'-cyclohexane] |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C15H24BrClO |
| Prediction Swissadme | 0.0 |
| Inchi Key | LBKDDPGYNQZCID-OBRUSBNWSA-N |
| Fcsp3 | 1.0 |
| Logs | -5.243 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.132 |
| Compound Name | CID 636649 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 334.07 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.07 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 335.71 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.743820599999999 |
| Inchi | InChI=1S/C15H24BrClO/c1-12(2)11-5-6-14(4,18-11)15(12)8-7-13(3,17)10(16)9-15/h10-11H,5-9H2,1-4H3/t10-,11+,13-,14-,15-/m1/s1 |
| Smiles | C[C@]1(CC[C@]2(C[C@H]1Br)[C@]3(CC[C@@H](C2(C)C)O3)C)Cl |
| Nring | 3.0 |
| 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