Chamigrene,4-epoxy-A-
PubChem CID: 11969562
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| Compound Synonyms | NSC329497, 53767-99-0, CHAMIGRENE,4-EPOXY-A-, 10-Bromo-3,4-epoxychamigrene, DTXSID30474932, NSC-329497, 10-Bromo-3,4-epoxy-.alpha.-chamigrene, Spiro[2-cyclohexene-1, 5-bromo-2,6,6,6'-tetramethyl-, [1'R-[1'.alpha.,3'.alpha.(R*),6'.alpha.]]- |
|---|---|
| Topological Polar Surface Area | 12.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 386.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,4S,4'R,6R)-4'-bromo-1,1',5',5'-tetramethylspiro[7-oxabicyclo[4.1.0]heptane-4,6'-cyclohexene] |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Is Pains | False |
| Molecular Formula | C15H23BrO |
| Prediction Swissadme | 0.0 |
| Inchi Key | VPLRWHUXYUWXPS-UXOAXIEHSA-N |
| Fcsp3 | 0.8666666666666667 |
| Rotatable Bond Count | 0.0 |
| Compound Name | Chamigrene,4-epoxy-A- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 298.093 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 298.093 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 299.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.1523623999999995 |
| Inchi | InChI=1S/C15H23BrO/c1-10-5-6-11(16)13(2,3)15(10)8-7-14(4)12(9-15)17-14/h5,11-12H,6-9H2,1-4H3/t11-,12-,14+,15+/m1/s1 |
| Smiles | CC1=CC[C@H](C([C@]12CC[C@]3([C@@H](C2)O3)C)(C)C)Br |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Juglans Mandshurica (Plant) Rel Props:Source_db:cmaup_ingredients