(4aS,8S,8aR)-5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydronaphthalene-2-carbaldehyde
PubChem CID: 14845388
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| Topological Polar Surface Area | 17.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 335.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4aS,8S,8aR)-5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydronaphthalene-2-carbaldehyde |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Molecular Formula | C15H22O |
| Prediction Swissadme | 0.0 |
| Inchi Key | XOJRZWAZKRAFFU-ZNMIVQPWSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -5.443 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.661 |
| Compound Name | (4aS,8S,8aR)-5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydronaphthalene-2-carbaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 218.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 218.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1659079999999995 |
| Inchi | InChI=1S/C15H22O/c1-10(2)13-6-4-11(3)14-7-5-12(9-16)8-15(13)14/h4,8-10,13-15H,5-7H2,1-3H3/t13-,14+,15-/m0/s1 |
| Smiles | CC1=CC[C@H]([C@H]2[C@@H]1CCC(=C2)C=O)C(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Juniperus Oxycedrus (Plant) Rel Props:Source_db:cmaup_ingredients