Dihydro-4(15)Alpha-Epoxyisoalantolactone
PubChem CID: 71718822
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| Compound Synonyms | CHEMBL2332660, Dihydro-4(15)Alpha-Epoxyisoalantolactone |
|---|---|
| Topological Polar Surface Area | 38.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 407.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3S,3aR,4aR,5R,8aR,9aR)-3,8a-dimethylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C15H22O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VXIKYUAYYCGZSL-SONOJGRGSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -3.781 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.801 |
| Compound Name | Dihydro-4(15)Alpha-Epoxyisoalantolactone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 250.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 250.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0678956 |
| Inchi | InChI=1S/C15H22O3/c1-9-10-6-12-14(2,7-11(10)18-13(9)16)4-3-5-15(12)8-17-15/h9-12H,3-8H2,1-2H3/t9-,10+,11+,12+,14+,15-/m0/s1 |
| Smiles | C[C@H]1[C@H]2C[C@@H]3[C@](CCC[C@]34CO4)(C[C@H]2OC1=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Inula Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients