Dihydroepoxyalantolactone
PubChem CID: 71718216
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| Compound Synonyms | Dihydroepoxyalantolactone, CHEMBL2332658, DTXSID801115725, (1aR,5aR,6aR,9S,9aR,9bS)-Octahydro-2,5a,9-trimethyl-2H-oxireno[4,4a]naphtho[2,3-b]furan-8(9H)-one, 1245718-91-5 |
|---|---|
| Topological Polar Surface Area | 38.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 420.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,3S,4R,5S,8R,10R,14S)-5,10,14-trimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C15H22O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BAQGIZKIYSRPFK-HWLKTZOTSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -3.547 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.662 |
| Compound Name | Dihydroepoxyalantolactone |
| 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 | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2190956 |
| Inchi | InChI=1S/C15H22O3/c1-8-5-4-6-14(3)7-10-11(9(2)13(16)17-10)12-15(8,14)18-12/h8-12H,4-7H2,1-3H3/t8-,9-,10+,11+,12-,14+,15-/m0/s1 |
| Smiles | C[C@H]1CCC[C@]2([C@@]13[C@@H](O3)[C@@H]4[C@@H](C(=O)O[C@@H]4C2)C)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