10-Epi-italicene ether
PubChem CID: 91747401
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| Compound Synonyms | 10-epi-italicene ether, JGKMDLIITSKWAD-VSUHMYSYSA-N, Q67879558 |
|---|---|
| Topological Polar Surface Area | 9.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 341.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,3aR,9aS)-1,4,4,7-tetramethyl-2,3,3a,5a,8,9-hexahydro-1H-cyclopenta[c][1]benzofuran |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C15H24O |
| Prediction Swissadme | 0.0 |
| Inchi Key | JGKMDLIITSKWAD-VSUHMYSYSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.284 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.789 |
| Compound Name | 10-Epi-italicene ether |
| 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 | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2915072 |
| Inchi | InChI=1S/C15H24O/c1-10-7-8-15-11(2)5-6-12(15)14(3,4)16-13(15)9-10/h9,11-13H,5-8H2,1-4H3/t11-,12+,13?,15+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@H]2[C@]13CCC(=CC3OC2(C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients