(4aR,5'R,7R,8R,8aS)-5'-[(2R)-2-hydroxy-5-oxo-2H-furan-3-yl]-4,7-dimethylspiro[1,4a,5,6,7,8a-hexahydronaphthalene-8,3'-oxolane]-2,2'-dione
PubChem CID: 162971552
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| Topological Polar Surface Area | 89.9 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 719.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (4aR,5'R,7R,8R,8aS)-5'-[(2R)-2-hydroxy-5-oxo-2H-furan-3-yl]-4,7-dimethylspiro[1,4a,5,6,7,8a-hexahydronaphthalene-8,3'-oxolane]-2,2'-dione |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C19H22O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KAMWCRZUHLCLNE-FYQUNAIWSA-N |
| Fcsp3 | 0.631578947368421 |
| Logs | -2.981 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.323 |
| Compound Name | (4aR,5'R,7R,8R,8aS)-5'-[(2R)-2-hydroxy-5-oxo-2H-furan-3-yl]-4,7-dimethylspiro[1,4a,5,6,7,8a-hexahydronaphthalene-8,3'-oxolane]-2,2'-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 346.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 346.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4192498000000002 |
| Inchi | InChI=1S/C19H22O6/c1-9-5-11(20)6-14-12(9)4-3-10(2)19(14)8-15(24-18(19)23)13-7-16(21)25-17(13)22/h5,7,10,12,14-15,17,22H,3-4,6,8H2,1-2H3/t10-,12+,14+,15-,17-,19-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@H]2[C@@H]([C@@]13C[C@@H](OC3=O)C4=CC(=O)O[C@H]4O)CC(=O)C=C2C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scutellaria Indica (Plant) Rel Props:Source_db:cmaup_ingredients