CID 16213731
PubChem CID: 16213731
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| Compound Synonyms | (-)-alpha-Gurjunene, 489-40-7, (1aR,4R,7bS)-1,1,4,7-tetramethyl-1a,2,3,4,4a,5,6,7b-octahydrocyclopropa[e]azulene, (-)-a-Gurjunene, SPCXZDDGSGTVAW-VXYFJCLZSA-N, MFCD00043331, (2S,4R,7R,8R)-3,3,7,11-Tetramethyltricyclo[6.3.0.02.4]undec-1(11)-ene, FG166060, (-)-alpha-Gurjunene, analytical reference material, (-)-alpha-Gurjunene, >=97.0% (sum of enantiomers, GC), (1aR,4R,7bS)-1,1,4,7-tetramethyl-1a,2,3,4,4a,5,6,7b-octahydro-1H-cyclopropa[e]azulene |
|---|---|
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 321.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1aR,4R,7bS)-1,1,4,7-tetramethyl-1a,2,3,4,4a,5,6,7b-octahydrocyclopropa[e]azulene |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C15H24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SPCXZDDGSGTVAW-VXYFJCLZSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -5.764 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.899 |
| Compound Name | CID 16213731 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 204.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 204.188 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 204.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.690013399999999 |
| Inchi | InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h9,11-12,14H,5-8H2,1-4H3/t9-,11?,12-,14-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@H]2[C@@H](C2(C)C)C3=C(CCC13)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cyperus Rotundus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Houttuynia Cordata (Plant) Rel Props:Source_db:cmaup_ingredients