(1R,1'S,4'S,5R,5'S,6S)-3,4'-dibromo-5'-chloro-4,4,5',6-tetramethylspiro[7-oxabicyclo[4.1.0]hept-2-ene-5,2'-cyclohexane]-1'-ol
PubChem CID: 15385746
Connections displayed (default: 10).
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| Topological Polar Surface Area | 32.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 494.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,1'S,4'S,5R,5'S,6S)-3,4'-dibromo-5'-chloro-4,4,5',6-tetramethylspiro[7-oxabicyclo[4.1.0]hept-2-ene-5,2'-cyclohexane]-1'-ol |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Is Pains | False |
| Molecular Formula | C15H21Br2ClO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YYDCCCDZFWJKIO-FYNNSYDNSA-N |
| Fcsp3 | 0.8666666666666667 |
| Rotatable Bond Count | 0.0 |
| Compound Name | (1R,1'S,4'S,5R,5'S,6S)-3,4'-dibromo-5'-chloro-4,4,5',6-tetramethylspiro[7-oxabicyclo[4.1.0]hept-2-ene-5,2'-cyclohexane]-1'-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 427.958 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 425.96 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 428.58 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.872370399999999 |
| Inchi | InChI=1S/C15H21Br2ClO2/c1-12(2)8(16)5-11-14(4,20-11)15(12)6-9(17)13(3,18)7-10(15)19/h5,9-11,19H,6-7H2,1-4H3/t9-,10-,11+,13-,14+,15-/m0/s1 |
| Smiles | C[C@@]1(C[C@@H]([C@]2(C[C@@H]1Br)[C@]3([C@H](O3)C=C(C2(C)C)Br)C)O)Cl |
| 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