Hyperolactone C
PubChem CID: 11219432
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| Compound Synonyms | Hyperolactone C, (5S,9S)-9-ethenyl-9-methyl-2-phenyl-1,7-dioxaspiro[4.4]non-2-ene-4,6-dione, hyperlactone C, CHEMBL1081691, AKOS015968403, (5S,9S)-9-methyl-2-phenyl-9-vinyl-1,7-dioxaspiro[4.4]non-2-ene-4,6-dione, (5S,9S)-9-methyl-3-phenyl-9-vinyl-4,7-dioxaspiro[4.4]non-2-ene-1,6-dione |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 501.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a. |
| Iupac Name | (5S,9S)-9-ethenyl-9-methyl-2-phenyl-1,7-dioxaspiro[4.4]non-2-ene-4,6-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C16H14O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NQUGWBJTAGWFOH-HOTGVXAUSA-N |
| Fcsp3 | 0.25 |
| Logs | -4.349 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.018 |
| Compound Name | Hyperolactone C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 270.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 270.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 270.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4012608 |
| Inchi | InChI=1S/C16H14O4/c1-3-15(2)10-19-14(18)16(15)13(17)9-12(20-16)11-7-5-4-6-8-11/h3-9H,1,10H2,2H3/t15-,16-/m0/s1 |
| Smiles | C[C@@]1(COC(=O)[C@@]12C(=O)C=C(O2)C3=CC=CC=C3)C=C |
| Nring | 3.0 |
| 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