[(4R,6aS,7R,10S,10aR)-4,7-dimethyl-8-oxo-3,3a,4,5,6,6a,7,10-octahydro-2H-furo[3,2-i]isochromen-10-yl] acetate
PubChem CID: 10660540
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| Topological Polar Surface Area | 61.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 434.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(4R,6aS,7R,10S,10aR)-4,7-dimethyl-8-oxo-3,3a,4,5,6,6a,7,10-octahydro-2H-furo[3,2-i]isochromen-10-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C15H22O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GUSFNHMDMCPUPO-ZJXDWKRLSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -3.966 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.993 |
| Compound Name | [(4R,6aS,7R,10S,10aR)-4,7-dimethyl-8-oxo-3,3a,4,5,6,6a,7,10-octahydro-2H-furo[3,2-i]isochromen-10-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 282.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 282.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 282.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9074831999999993 |
| Inchi | InChI=1S/C15H22O5/c1-8-4-5-12-9(2)13(17)20-14(19-10(3)16)15(12)11(8)6-7-18-15/h8-9,11-12,14H,4-7H2,1-3H3/t8-,9-,11?,12+,14+,15-/m1/s1 |
| Smiles | C[C@@H]1CC[C@H]2[C@H](C(=O)O[C@@H]([C@@]23C1CCO3)OC(=O)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Apiacea (Plant) Rel Props:Source_db:cmaup_ingredients