[(4S,4aS,5S,8R,8aR)-8,8a-dihydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-4-yl] acetate
PubChem CID: 162855559
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| Topological Polar Surface Area | 93.1 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 647.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(4S,4aS,5S,8R,8aR)-8,8a-dihydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-4-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 0.5 |
| Molecular Formula | C17H22O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BXLDHJZMXSUDLD-PXIVCPSUSA-N |
| Fcsp3 | 0.6470588235294118 |
| Logs | -2.818 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.287 |
| Compound Name | [(4S,4aS,5S,8R,8aR)-8,8a-dihydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,8-tetrahydro-4H-benzo[f][1]benzofuran-4-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 322.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 322.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0216134 |
| Inchi | InChI=1S/C17H22O6/c1-8-5-6-12(19)17(21)7-11-13(9(2)15(20)23-11)14(16(8,17)4)22-10(3)18/h7-8,12,14,19,21H,5-6H2,1-4H3/t8-,12+,14+,16-,17-/m0/s1 |
| Smiles | C[C@H]1CC[C@H]([C@@]2([C@@]1([C@@H](C3=C(C(=O)OC3=C2)C)OC(=O)C)C)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rhododendron Dauricum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Zanthoxylum Integrifoliolum (Plant) Rel Props:Source_db:cmaup_ingredients