(1aR,3aR,4R,7R,8aS)-1a,4,9,9-Tetramethyloctahydro-3a,7-methanoazuleno[1,8a-b]oxirene
PubChem CID: 12308850
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| Compound Synonyms | Epoxycyperene, Cyperene epoxide, ZIEAVLBEUVSHIU-UHFFFAOYSA-N, (1aR,3aR,4R,7R,8aS)-1a,4,9,9-Tetramethyloctahydro-3a,7-methanoazuleno[1,8a-b]oxirene, 1H-3a.beta.,7-Methanoazulene, 1.alpha.,8a.alpha.-epoxy-2,3,4,5,6,7.alpha.,8,8a-octahydro-1,4.alpha.,9,9-tetramethyl-, 4H-3a,7-Methano-3H-azuleno[1,8a-b]oxirene, hexahydro-1a,4,9,9-tetramethyl-, (1aR,3aR,4R,7R,8aS)-, 4H-3a,7-Methano-3H-azuleno[1,8a-b]oxirene, hexahydro-1a,4,9,9-tetramethyl-, [1aR-(1a.alpha.,3a.alpha.,4.beta.,7.alpha.,8aS*)]- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 12.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CC3(C1)CCC1CC13C2 |
| Np Classifier Class | Patchoulane sesquiterpenoids |
| Deep Smiles | CCCCCCC6CCCC5C8)O3))C)))))C)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Oxanes |
| Scaffold Graph Node Level | C1CC2CC3(C1)CCC1OC13C2 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 374.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,11,12,12-tetramethyl-5-oxatetracyclo[6.3.1.01,6.04,6]dodecane |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | C1CC2CC3(C1)CCC1OC13C2 |
| Inchi Key | ZIEAVLBEUVSHIU-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | cyperene epoxide |
| Esol Class | Soluble |
| Functional Groups | CC1(C)OC1(C)C |
| Compound Name | (1aR,3aR,4R,7R,8aS)-1a,4,9,9-Tetramethyloctahydro-3a,7-methanoazuleno[1,8a-b]oxirene |
| Exact Mass | 220.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 220.35 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H24O/c1-10-5-6-11-9-15-13(4,16-15)7-8-14(10,15)12(11,2)3/h10-11H,5-9H2,1-4H3 |
| Smiles | CC1CCC2CC34C1(C2(C)C)CCC3(O4)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 Cyperus Articulatus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699179