(1R,4aS,5S,8S,8aR)-5-ethyl-3-methylspiro[2,4a,5,6,7,8a-hexahydro-1H-naphthalene-8,2'-oxirane]-1-ol
PubChem CID: 162850757
Connections displayed (default: 10).
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| Topological Polar Surface Area | 32.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 323.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,4aS,5S,8S,8aR)-5-ethyl-3-methylspiro[2,4a,5,6,7,8a-hexahydro-1H-naphthalene-8,2'-oxirane]-1-ol |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Molecular Formula | C14H22O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OWZXGEVKINNJST-RYMFRWLXSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -3.311 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.138 |
| Compound Name | (1R,4aS,5S,8S,8aR)-5-ethyl-3-methylspiro[2,4a,5,6,7,8a-hexahydro-1H-naphthalene-8,2'-oxirane]-1-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 222.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 222.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4502336000000002 |
| Inchi | InChI=1S/C14H22O2/c1-3-10-4-5-14(8-16-14)13-11(10)6-9(2)7-12(13)15/h6,10-13,15H,3-5,7-8H2,1-2H3/t10-,11+,12+,13+,14+/m0/s1 |
| Smiles | CC[C@H]1CC[C@@]2(CO2)[C@@H]3[C@@H]1C=C(C[C@H]3O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Araucaria Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cussonia Bancoensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Nicotiana Rustica (Plant) Rel Props:Source_db:cmaup_ingredients