Dechlorohypophysciosporin
PubChem CID: 542120
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Dechlorohypophysciosporin, SOHAFBHCOPECDB-UHFFFAOYSA-N, 11H-Dibenzo[b,e][1,4]dioxepin-7-carboxylic acid, 3,8-dihydroxy-1,4,6,9-tetramethyl-11-oxo-, methyl ester, Benzoic acid, 4,4',6'-trihydroxy-2',3,5',6-tetramethyl-2,3'-oxydi-, .epsilon.-lactone, methyl ester, Methyl 3,8-dihydroxy-1,4,6,9-tetramethyl-11-oxo-11H-dibenzo[b,E][1,4]dioxepine-7-carboxylate # |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 564.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 3,9-dihydroxy-1,4,7,10-tetramethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C19H18O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SOHAFBHCOPECDB-UHFFFAOYSA-N |
| Fcsp3 | 0.2631578947368421 |
| Logs | -3.599 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.327 |
| Compound Name | Dechlorohypophysciosporin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 358.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 358.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.8479836615384615 |
| Inchi | InChI=1S/C19H18O7/c1-7-6-11(20)8(2)15-12(7)19(23)26-17-10(4)14(21)13(18(22)24-5)9(3)16(17)25-15/h6,20-21H,1-5H3 |
| Smiles | CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C(C(=C3C)O)C(=O)OC)C)C)O |
| Nring | 11.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Ascalonicum (Plant) Rel Props:Source_db:cmaup_ingredients