5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one
PubChem CID: 10408428
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL330639, SCHEMBL24008701 |
|---|---|
| Topological Polar Surface Area | 72.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 662.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C22H20O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OPGVEBTYBAOEHZ-UHFFFAOYSA-N |
| Fcsp3 | 0.3181818181818182 |
| Logs | -5.209 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.688 |
| Compound Name | 5-(3,4,5-trimethoxyphenyl)-8,9-dihydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-6-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 396.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 396.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.154255896551725 |
| Inchi | InChI=1S/C22H20O7/c1-24-17-6-12(7-18(25-2)21(17)26-3)19-14-8-16-15(28-10-29-16)5-11(14)4-13-9-27-22(23)20(13)19/h5-8,19H,4,9-10H2,1-3H3 |
| Smiles | COC1=CC(=CC(=C1OC)OC)C2C3=CC4=C(C=C3CC5=C2C(=O)OC5)OCO4 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Diphylleia Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all