(1S,1'S,2R,2'S,4R,6R)-2',4-dibromo-1'-chloro-1,1',3,3-tetramethylspiro[7-oxabicyclo[4.1.0]heptane-2,4'-cyclohexane]
PubChem CID: 21634305
Connections displayed (default: 10).
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| Topological Polar Surface Area | 12.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 415.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,1'S,2R,2'S,4R,6R)-2',4-dibromo-1'-chloro-1,1',3,3-tetramethylspiro[7-oxabicyclo[4.1.0]heptane-2,4'-cyclohexane] |
| Prediction Hob | 1.0 |
| Xlogp | 4.9 |
| Molecular Formula | C15H23Br2ClO |
| Prediction Swissadme | 0.0 |
| Inchi Key | XHGHPMZGEBNXLW-JIGBKUHMSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.554 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.975 |
| Compound Name | (1S,1'S,2R,2'S,4R,6R)-2',4-dibromo-1'-chloro-1,1',3,3-tetramethylspiro[7-oxabicyclo[4.1.0]heptane-2,4'-cyclohexane] |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 413.978 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 411.98 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 414.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.5227758 |
| Inchi | InChI=1S/C15H23Br2ClO/c1-12(2)9(16)7-11-14(4,19-11)15(12)6-5-13(3,18)10(17)8-15/h9-11H,5-8H2,1-4H3/t9-,10+,11-,13+,14-,15-/m1/s1 |
| Smiles | C[C@@]1(CC[C@]2(C[C@@H]1Br)[C@]3([C@H](O3)C[C@H](C2(C)C)Br)C)Cl |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Scandens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eleutherococcus Giraldii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Isodon Flexicaulis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Lespedeza Davidii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Saponaria Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Solanum Aethiopicum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Tectona Grandis (Plant) Rel Props:Source_db:cmaup_ingredients