4,11-Bis(hydroxymethyl)-11-methyl-8-methylene-, [1
PubChem CID: 14396678
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| Compound Synonyms | 81426-95-1, 4,11-bis(hydroxymethyl)-11-methyl-8-methylene-, [1, (1R,4Z,9S,11R)-4,11-Bis(hydroxymethyl)-11-methyl-8-methylidenebicyclo[7.2.0]undec-4-en-3-one, AKOS040734319 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 397.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,4Z,9S,11R)-4,11-bis(hydroxymethyl)-11-methyl-8-methylidenebicyclo[7.2.0]undec-4-en-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C15H22O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YFJGKPLRMWQNGT-XGXDMWQASA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -1.96 |
| Rotatable Bond Count | 2.0 |
| Logd | -0.328 |
| Compound Name | 4,11-Bis(hydroxymethyl)-11-methyl-8-methylene-, [1 |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 250.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 250.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.1105955999999995 |
| Inchi | InChI=1S/C15H22O3/c1-10-4-3-5-11(8-16)14(18)6-13-12(10)7-15(13,2)9-17/h5,12-13,16-17H,1,3-4,6-9H2,2H3/b11-5-/t12-,13-,15+/m1/s1 |
| Smiles | C[C@]1(C[C@H]2[C@H]1CC(=O)/C(=C\CCC2=C)/CO)CO |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Abrus Precatorius (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Garcinia Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Rhodiola Quadrifida (Plant) Rel Props:Source_db:cmaup_ingredients