Panepoxydione
PubChem CID: 11948666
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| Compound Synonyms | panepoxydione, (1S,6R)-3-[(1R)-1-hydroxy-3-methylbut-2-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione, (1R,6S)-4-((1R)-1-hydroxy-3-methylbut-2-enyl)-7-oxabicyclo(4.1.0)hept-3-ene-2,5-dione, (1R,6S)-4-[(1R)-1-hydroxy-3-methylbut-2-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione, (1S,6R)-3-((1R)-1-hydroxy-3-methylbut-2-enyl)-7-oxabicyclo(4.1.0)hept-3-ene-2,5-dione, CHEMBL499034, CHEBI:199107, 31298-55-2 |
|---|---|
| Topological Polar Surface Area | 66.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 387.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Uniprot Id | n.a. |
| Iupac Name | (1S,6R)-3-[(1R)-1-hydroxy-3-methylbut-2-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C11H12O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SPHYQDXGWOASKY-PPKCKEKNSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -4.074 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.058 |
| Compound Name | Panepoxydione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 208.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 208.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 208.21 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6037205999999995 |
| Inchi | InChI=1S/C11H12O4/c1-5(2)3-7(12)6-4-8(13)10-11(15-10)9(6)14/h3-4,7,10-12H,1-2H3/t7-,10+,11-/m1/s1 |
| Smiles | CC(=C[C@H](C1=CC(=O)[C@H]2[C@@H](C1=O)O2)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Duranta Erecta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Verbena Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all