3-Oxoalloalantolactone
PubChem CID: 13889956
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| Compound Synonyms | 3-Oxoalloalantolactone, CHEMBL2332656 |
|---|---|
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 462.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3S,3aR,8aR,9aR)-3,5,8a-trimethyl-3a,4,7,8,9,9a-hexahydro-3H-benzo[f][1]benzofuran-2,6-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C15H20O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RFNUCJPJRGWVFX-IKECWLCDSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -3.514 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.742 |
| Compound Name | 3-Oxoalloalantolactone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 248.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 248.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6647963999999997 |
| Inchi | InChI=1S/C15H20O3/c1-8-10-6-11-9(2)12(16)4-5-15(11,3)7-13(10)18-14(8)17/h8,10,13H,4-7H2,1-3H3/t8-,10+,13+,15+/m0/s1 |
| Smiles | C[C@H]1[C@H]2CC3=C(C(=O)CC[C@@]3(C[C@H]2OC1=O)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Inula Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients