Ethanone, 1-(4,5,6-trimethoxy-2-benzofuranyl)-
PubChem CID: 178930
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| Compound Synonyms | Caleprunin A, Ethanone, 1-(4,5,6-trimethoxy-2-benzofuranyl)-, 97094-18-3, DTXSID90242699, DTXCID70165190 |
|---|---|
| Topological Polar Surface Area | 57.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 306.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(4,5,6-trimethoxy-1-benzofuran-2-yl)ethanone |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C13H14O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PBWDPQJNMGTMBI-UHFFFAOYSA-N |
| Fcsp3 | 0.3076923076923077 |
| Logs | -2.577 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.403 |
| Compound Name | Ethanone, 1-(4,5,6-trimethoxy-2-benzofuranyl)- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 250.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 250.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9213499999999994 |
| Inchi | InChI=1S/C13H14O5/c1-7(14)9-5-8-10(18-9)6-11(15-2)13(17-4)12(8)16-3/h5-6H,1-4H3 |
| Smiles | CC(=O)C1=CC2=C(C(=C(C=C2O1)OC)OC)OC |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agrostophyllum Brevipes (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hypericum Aucheri (Plant) Rel Props:Source_db:cmaup_ingredients