(1S,5S,6R,8S,11R)-8-hydroxy-1,5,11-trimethyl-9-oxotricyclo[6.2.1.02,6]undec-2-ene-11-carbaldehyde
PubChem CID: 162852041
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| Topological Polar Surface Area | 54.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 480.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,5S,6R,8S,11R)-8-hydroxy-1,5,11-trimethyl-9-oxotricyclo[6.2.1.02,6]undec-2-ene-11-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C15H20O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CIJCUQVULTWIOX-WDZICOIVSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -3.091 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.712 |
| Compound Name | (1S,5S,6R,8S,11R)-8-hydroxy-1,5,11-trimethyl-9-oxotricyclo[6.2.1.02,6]undec-2-ene-11-carbaldehyde |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 248.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 248.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1640964 |
| Inchi | InChI=1S/C15H20O3/c1-9-4-5-11-10(9)6-15(18)12(17)7-13(11,2)14(15,3)8-16/h5,8-10,18H,4,6-7H2,1-3H3/t9-,10+,13-,14+,15+/m0/s1 |
| Smiles | C[C@H]1CC=C2[C@@H]1C[C@]3(C(=O)C[C@@]2([C@@]3(C)C=O)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Elephantopus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hamamelis Virginiana (Plant) Rel Props:Source_db:cmaup_ingredients