(1R,1'S,2'S,5R,6S)-2',3-dibromo-1'-chloro-1',4,4,6-tetramethylspiro[7-oxabicyclo[4.1.0]hept-2-ene-5,4'-cyclohexane]
PubChem CID: 14371607
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 | 463.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,1'S,2'S,5R,6S)-2',3-dibromo-1'-chloro-1',4,4,6-tetramethylspiro[7-oxabicyclo[4.1.0]hept-2-ene-5,4'-cyclohexane] |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Molecular Formula | C15H21Br2ClO |
| Prediction Swissadme | 0.0 |
| Inchi Key | LCVJEYNJCXTRIQ-WPTOEGHWSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -5.601 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.226 |
| Compound Name | (1R,1'S,2'S,5R,6S)-2',3-dibromo-1'-chloro-1',4,4,6-tetramethylspiro[7-oxabicyclo[4.1.0]hept-2-ene-5,4'-cyclohexane] |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 411.963 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 409.965 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 412.59 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.3842766 |
| Inchi | InChI=1S/C15H21Br2ClO/c1-12(2)9(16)7-11-14(4,19-11)15(12)6-5-13(3,18)10(17)8-15/h7,10-11H,5-6,8H2,1-4H3/t10-,11+,13-,14+,15+/m0/s1 |
| Smiles | C[C@@]1(CC[C@]2(C[C@@H]1Br)[C@]3([C@H](O3)C=C(C2(C)C)Br)C)Cl |
| Nring | 0.0 |
| 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