(1R,4S,5S,9R,11S)-11-(hydroxymethyl)-5-methoxy-4-(methoxymethyl)-11-methyl-8-methylidenebicyclo[7.2.0]undecan-3-one
PubChem CID: 162842631
Connections displayed (default: 10).
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| Topological Polar Surface Area | 55.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 406.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,4S,5S,9R,11S)-11-(hydroxymethyl)-5-methoxy-4-(methoxymethyl)-11-methyl-8-methylidenebicyclo[7.2.0]undecan-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C17H28O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BYWWEUKBVIKXDE-BBOXDSQKSA-N |
| Fcsp3 | 0.8235294117647058 |
| Logs | -1.069 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.683 |
| Compound Name | (1R,4S,5S,9R,11S)-11-(hydroxymethyl)-5-methoxy-4-(methoxymethyl)-11-methyl-8-methylidenebicyclo[7.2.0]undecan-3-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 296.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 296.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 296.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0311233999999994 |
| Inchi | InChI=1S/C17H28O4/c1-11-5-6-16(21-4)13(9-20-3)15(19)7-14-12(11)8-17(14,2)10-18/h12-14,16,18H,1,5-10H2,2-4H3/t12-,13+,14+,16-,17+/m0/s1 |
| Smiles | C[C@@]1(C[C@@H]2[C@H]1CC(=O)[C@H]([C@H](CCC2=C)OC)COC)CO |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 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