(-)-Isorotundene
PubChem CID: 42608204
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| Compound Synonyms | (-)-Isorotundene, LMPR0103850001 |
|---|---|
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 290.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S,5R,6R,8R)-1,5-dimethyl-9-methylidenetricyclo[6.2.2.02,6]dodecane |
| Prediction Hob | 0.0 |
| Xlogp | 5.0 |
| Molecular Formula | C15H24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NPHFULIVCUBDDN-RVNFBZNISA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -5.628 |
| Rotatable Bond Count | 0.0 |
| Logd | 5.241 |
| Compound Name | (-)-Isorotundene |
| 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 | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.257013399999999 |
| Inchi | InChI=1S/C15H24/c1-10-4-5-14-13(10)8-12-6-7-15(14,3)9-11(12)2/h10,12-14H,2,4-9H2,1,3H3/t10-,12-,13-,14+,15?/m1/s1 |
| Smiles | C[C@@H]1CC[C@H]2[C@@H]1C[C@H]3CCC2(CC3=C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cyperus Rotundus (Plant) Rel Props:Source_db:cmaup_ingredients