Peniisocoumarin C
PubChem CID: 139590013
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| Compound Synonyms | Peniisocoumarin C, 3-[[(2S,3S)-3-acetyloxiran-2-yl]methyl]-8-hydroxy-6-methoxyisochromen-1-one, 3-(((2S,3S)-3-acetyloxiran-2-yl)methyl)-8-hydroxy-6-methoxyisochromen-1-one, CHEMBL4174046, CHEBI:209614 |
|---|---|
| Topological Polar Surface Area | 85.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 485.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 3-[[(2S,3S)-3-acetyloxiran-2-yl]methyl]-8-hydroxy-6-methoxyisochromen-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C15H14O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JKHQGQJTVDBEGA-GXTWGEPZSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.081 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.569 |
| Compound Name | Peniisocoumarin C |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 290.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 290.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 290.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1501611523809525 |
| Inchi | InChI=1S/C15H14O6/c1-7(16)14-12(21-14)6-10-4-8-3-9(19-2)5-11(17)13(8)15(18)20-10/h3-5,12,14,17H,6H2,1-2H3/t12-,14+/m0/s1 |
| Smiles | CC(=O)[C@@H]1[C@@H](O1)CC2=CC3=CC(=CC(=C3C(=O)O2)O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kandelia Candel (Plant) Rel Props:Source_db:cmaup_ingredients