[(4S,4aR,5S,8S,8aS)-8-hydroxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl] acetate
PubChem CID: 162872543
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| Prediction Swissadme | 1.0 |
|---|---|
| Topological Polar Surface Area | 76.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | IOHOQAZXFQHSCD-HSBSEGFUSA-N |
| Fcsp3 | 0.6470588235294118 |
| Rotatable Bond Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Compound Name | [(4S,4aR,5S,8S,8aS)-8-hydroxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 306.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.147 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 489.0 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 306.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(4S,4aR,5S,8S,8aS)-8-hydroxy-3,4a,5-trimethyl-9-oxo-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-4-yl] acetate |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -3.1868014181818185 |
| Inchi | InChI=1S/C17H22O5/c1-8-7-21-15-12(8)16(22-10(3)18)17(4)9(2)5-6-11(19)13(17)14(15)20/h7,9,11,13,16,19H,5-6H2,1-4H3/t9-,11-,13-,16+,17+/m0/s1 |
| Smiles | C[C@H]1CC[C@@H]([C@@H]2[C@@]1([C@@H](C3=C(C2=O)OC=C3C)OC(=O)C)C)O |
| Xlogp | 2.2 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C17H22O5 |
- 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