(5R,6S,7aR,8R,8aR)-8-acetyl-5,7a-dihydroxy-6-methoxy-3,5-dimethyl-6,7,8,8a-tetrahydrocyclopenta[f][1]benzofuran-2-one
PubChem CID: 12097235
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | MWAIQZYWLADOIR-ABNPOPBRSA-N |
| Fcsp3 | 0.625 |
| Rotatable Bond Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Compound Name | (5R,6S,7aR,8R,8aR)-8-acetyl-5,7a-dihydroxy-6-methoxy-3,5-dimethyl-6,7,8,8a-tetrahydrocyclopenta[f][1]benzofuran-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 308.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 308.126 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 633.0 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 308.33 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (5R,6S,7aR,8R,8aR)-8-acetyl-5,7a-dihydroxy-6-methoxy-3,5-dimethyl-6,7,8,8a-tetrahydrocyclopenta[f][1]benzofuran-2-one |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -0.920346 |
| Inchi | InChI=1S/C16H20O6/c1-7-9-5-10-15(3,19)11(21-4)6-16(10,20)12(8(2)17)13(9)22-14(7)18/h5,11-13,19-20H,6H2,1-4H3/t11-,12+,13-,15+,16-/m0/s1 |
| Smiles | CC1=C2C=C3[C@@]([C@H](C[C@]3([C@@H]([C@H]2OC1=O)C(=O)C)O)OC)(C)O |
| Xlogp | -1.1 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C16H20O6 |
- 1. Outgoing r'ship
FOUND_INto/from Anemone Raddeana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aralia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Mangifera Persiciformis (Plant) Rel Props:Source_db:cmaup_ingredients