(-)-alpha-Isocomene
PubChem CID: 57501472
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| Compound Synonyms | (-)-alpha-isocomene, Berkheyaradulene, CHEBI:68666, (1R,3aS,5aS,8aR)-1,3a,4,5a-tetramethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalene, 65372-78-3, Cyclopenta(a)pentalene, 1,2,3,3a,5a,6,7,8-octahydro-1,3a,4,5a-tetramethyl-, (S-(1alpha,3aalpha,5abeta,8aR*))-, Isocomene, (+/-)-, UF2Y987D5F, (1R,2R,5S,8S)-2,5,6,8-tetramethyltricyclo(6.3.0.01,5)undec-6-ene, (1R,2R,5S,8S)-2,5,6,8-tetramethyltricyclo[6.3.0.01,5]undec-6-ene, (1R,3aS,5aS,8aR)-1,3a,4,5a-Tetramethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta(c)pentalene, (+/-)-Isocomene, C20477, Q27137092, CYCLOPENTA(C)PENTALENE, 1,2,3,3A,5A,6,7,8-OCTAHYDRO-1,3A,4,5A-TETRAMETHYL-, (1.ALPHA.,3A.ALPHA.,5A.BETA.,8AR*)-, CYCLOPENTA(C)PENTALENE, 1,2,3,3A,5A,6,7,8-OCTAHYDRO-1,3A,4,5A-TETRAMETHYL-, (1.ALPHA.,3A.ALPHA.,5A.BETA.,8AR*)-(+/-)-, REL-(1R,3AS,5AS,8AR)-1,2,3,3A,5A,6,7,8-OCTAHYDRO-1,3A,4,5A-TETRAMETHYLCYCLOPENTA(C)PENTALENE |
|---|---|
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 340.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,2R,5S,8S)-2,5,6,8-tetramethyltricyclo[6.3.0.01,5]undec-6-ene |
| Prediction Hob | 1.0 |
| Xlogp | 5.1 |
| Molecular Formula | C15H24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SAOJPWFHRMUCFN-UQOMUDLDSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.356 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.68 |
| Compound Name | (-)-alpha-Isocomene |
| 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 | -4.3452134 |
| Inchi | InChI=1S/C15H24/c1-11-6-9-14(4)12(2)10-13(3)7-5-8-15(11,13)14/h10-11H,5-9H2,1-4H3/t11-,13+,14+,15-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@]13CCC[C@]3(C=C2C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pinellia Ternata (Plant) Rel Props:Source_db:cmaup_ingredients