Italicene epoxide
PubChem CID: 91704566
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| Compound Synonyms | Italicene epoxide, MSWITNNAHMCECB-UHFFFAOYSA-N, Q67880153, (1aR,1bS,2aS,5S,5aS,7aS)-2,2,5,7a-Tetramethyldecahydrocyclopenta[2',3']cyclobuta[1',2':3,4]benzo[1,2-b]oxirene, Cyclopenta[2',3']cyclobuta[1',2':3,4]benz[1,2-b]oxirene, decahydro-2,2,5,7a-tetramethyl-, (1a.alpha.,1b.beta.,2a.alpha.,5.alpha.,5aS*,7a.alpha.)-, Cyclopenta[2',3']cyclobuta[1',2':3,4]benz[1,2-b]oxirene, decahydro-2,2,5,7a-tetramethyl-, (1aR,1bS,2aS,5S,5aS,7aS)-rel- |
|---|---|
| Topological Polar Surface Area | 12.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 360.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,8,8,12-tetramethyl-5-oxatetracyclo[5.5.0.01,9.04,6]dodecane |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C15H24O |
| Prediction Swissadme | 0.0 |
| Inchi Key | MSWITNNAHMCECB-UHFFFAOYSA-N |
| Fcsp3 | 1.0 |
| Logs | -4.286 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.523 |
| Compound Name | Italicene epoxide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 220.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 220.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6632071999999996 |
| Inchi | InChI=1S/C15H24O/c1-9-5-6-10-13(2,3)11-12-14(4,16-12)7-8-15(9,10)11/h9-12H,5-8H2,1-4H3 |
| Smiles | CC1CCC2C13CCC4(C(C3C2(C)C)O4)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients