(4R,4aS,5'R,7R,8R,8aS)-5'-(furan-3-yl)-4,7-dimethylspiro[1,3,4,4a,5,6,7,8a-octahydronaphthalene-8,3'-oxolane]-2,2'-dione
PubChem CID: 10041455
Connections displayed (default: 10).
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| Topological Polar Surface Area | 56.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 515.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (4R,4aS,5'R,7R,8R,8aS)-5'-(furan-3-yl)-4,7-dimethylspiro[1,3,4,4a,5,6,7,8a-octahydronaphthalene-8,3'-oxolane]-2,2'-dione |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C19H24O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SRNFODIJXVPXHO-WMPGWZIXSA-N |
| Fcsp3 | 0.6842105263157895 |
| Logs | -4.055 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.573 |
| Compound Name | (4R,4aS,5'R,7R,8R,8aS)-5'-(furan-3-yl)-4,7-dimethylspiro[1,3,4,4a,5,6,7,8a-octahydronaphthalene-8,3'-oxolane]-2,2'-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 316.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 316.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.811730965217392 |
| Inchi | InChI=1S/C19H24O4/c1-11-7-14(20)8-16-15(11)4-3-12(2)19(16)9-17(23-18(19)21)13-5-6-22-10-13/h5-6,10-12,15-17H,3-4,7-9H2,1-2H3/t11-,12-,15+,16+,17-,19-/m1/s1 |
| Smiles | C[C@@H]1CC[C@H]2[C@@H](CC(=O)C[C@@H]2[C@@]13C[C@@H](OC3=O)C4=COC=C4)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Flavidus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Scutellaria Indica (Plant) Rel Props:Source_db:cmaup_ingredients