[(1R,4Z,9R,11S)-11-(acetyloxymethyl)-11-methyl-8-methylidene-3-oxo-4-bicyclo[7.2.0]undec-4-enyl]methyl acetate
PubChem CID: 162976689
Connections displayed (default: 10).
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| Topological Polar Surface Area | 69.7 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 589.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1R,4Z,9R,11S)-11-(acetyloxymethyl)-11-methyl-8-methylidene-3-oxo-4-bicyclo[7.2.0]undec-4-enyl]methyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C19H26O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RYXSCMSHMBXDLZ-IWBMDVGFSA-N |
| Fcsp3 | 0.631578947368421 |
| Logs | -2.802 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.708 |
| Compound Name | [(1R,4Z,9R,11S)-11-(acetyloxymethyl)-11-methyl-8-methylidene-3-oxo-4-bicyclo[7.2.0]undec-4-enyl]methyl acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 334.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 334.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.7458544000000007 |
| Inchi | InChI=1S/C19H26O5/c1-12-6-5-7-15(10-23-13(2)20)18(22)8-17-16(12)9-19(17,4)11-24-14(3)21/h7,16-17H,1,5-6,8-11H2,2-4H3/b15-7-/t16-,17+,19+/m0/s1 |
| Smiles | CC(=O)OC/C/1=C/CCC(=C)[C@@H]2C[C@]([C@@H]2CC1=O)(C)COC(=O)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