[(1S,5S,6S,9R,10R)-5-methoxy-6-(methoxymethyl)-10-methyl-2-methylidene-7-oxo-10-bicyclo[7.2.0]undecanyl]methyl acetate
PubChem CID: 162924545
Connections displayed (default: 10).
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| Topological Polar Surface Area | 61.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 500.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1S,5S,6S,9R,10R)-5-methoxy-6-(methoxymethyl)-10-methyl-2-methylidene-7-oxo-10-bicyclo[7.2.0]undecanyl]methyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C19H30O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UQPLMKIOBOFXFD-RFLLJTPXSA-N |
| Fcsp3 | 0.7894736842105263 |
| Logs | -2.443 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.45 |
| Compound Name | [(1S,5S,6S,9R,10R)-5-methoxy-6-(methoxymethyl)-10-methyl-2-methylidene-7-oxo-10-bicyclo[7.2.0]undecanyl]methyl acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 338.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 338.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5251528000000003 |
| Inchi | InChI=1S/C19H30O5/c1-12-6-7-18(23-5)15(10-22-4)17(21)8-16-14(12)9-19(16,3)11-24-13(2)20/h14-16,18H,1,6-11H2,2-5H3/t14-,15-,16-,18+,19+/m1/s1 |
| Smiles | CC(=O)OC[C@@]1(C[C@H]2[C@H]1CC(=O)[C@H]([C@H](CCC2=C)OC)COC)C |
| 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