[(1R,5Z,9R,10S)-6-methoxy-10-methyl-2-methylidene-7-oxo-10-bicyclo[7.2.0]undec-5-enyl]methyl acetate
PubChem CID: 163015082
Connections displayed (default: 10).
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| Topological Polar Surface Area | 52.6 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 491.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1R,5Z,9R,10S)-6-methoxy-10-methyl-2-methylidene-7-oxo-10-bicyclo[7.2.0]undec-5-enyl]methyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C17H24O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IBRCXFYYSQDOPL-GDRXQZHVSA-N |
| Fcsp3 | 0.6470588235294118 |
| Logs | -2.263 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.781 |
| Compound Name | [(1R,5Z,9R,10S)-6-methoxy-10-methyl-2-methylidene-7-oxo-10-bicyclo[7.2.0]undec-5-enyl]methyl acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 292.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 292.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 292.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.919625 |
| Inchi | InChI=1S/C17H24O4/c1-11-6-5-7-16(20-4)15(19)8-14-13(11)9-17(14,3)10-21-12(2)18/h7,13-14H,1,5-6,8-10H2,2-4H3/b16-7-/t13-,14+,17+/m0/s1 |
| Smiles | CC(=O)OC[C@]1(C[C@@H]2[C@H]1CC(=O)/C(=C/CCC2=C)/OC)C |
| Nring | 2.0 |
| 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