Isocomene
PubChem CID: 188113
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| Compound Synonyms | Isocomene, 71629-00-0, Isocomene, (+/-)-, UF2Y987D5F, (1r,3as,5as)-1,3a,4,5a-tetramethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalene, (2R,5S,8S)-2,5,6,8-tetramethyltricyclo(6.3.0.01,5)undec-6-ene, (2R,5S,8S)-2,5,6,8-tetramethyltricyclo[6.3.0.01,5]undec-6-ene, UNII-UF2Y987D5F, DTXSID50992204, AKOS024321994, Q6085540 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCC3CCCC23C1 |
| Np Classifier Class | Isocomane sesquiterpenoids |
| Deep Smiles | CC=C[C@]C[C@@]5C)CC[C@H]5C)))))CCC5))))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CCC3CCCC23C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 340.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2R,5S,8S)-2,5,6,8-tetramethyltricyclo[6.3.0.01,5]undec-6-ene |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24 |
| Scaffold Graph Node Bond Level | C1=CC2CCCC23CCCC13 |
| Inchi Key | SAOJPWFHRMUCFN-LKWLHFCZSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | isocomene |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=CC |
| Compound Name | Isocomene |
| Exact Mass | 204.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 204.188 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 204.35 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| 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(C13CCC[C@]3(C=C2C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Bauhinia Variegata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.854503 - 2. Outgoing r'ship
FOUND_INto/from Erigeron Bonariensis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1451 - 3. Outgoing r'ship
FOUND_INto/from Erigeron Canadensis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1451