Hyperlactone A
PubChem CID: 11128724
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| Compound Synonyms | hyperlactone A, (5S,9S)-2-((2R)-butan-2-yl)-9-ethenyl-9-methyl-1,7-dioxaspiro(4.4)non-2-ene-4,6-dione, (5S,9S)-2-[(2R)-butan-2-yl]-9-ethenyl-9-methyl-1,7-dioxaspiro[4.4]non-2-ene-4,6-dione, CHEMBL1081690 |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 451.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | n.a. |
| Iupac Name | (5S,9S)-2-[(2R)-butan-2-yl]-9-ethenyl-9-methyl-1,7-dioxaspiro[4.4]non-2-ene-4,6-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C14H18O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QQXSQPKEGWRLPS-IIMNLJJBSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -3.739 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.435 |
| Compound Name | Hyperlactone A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 250.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 250.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9011227999999996 |
| Inchi | InChI=1S/C14H18O4/c1-5-9(3)10-7-11(15)14(18-10)12(16)17-8-13(14,4)6-2/h6-7,9H,2,5,8H2,1,3-4H3/t9-,13+,14+/m1/s1 |
| Smiles | CC[C@@H](C)C1=CC(=O)[C@]2(O1)C(=O)OC[C@]2(C)C=C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all