(2R)-5-methoxy-2-(3-methylbut-2-en-2-yl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione
PubChem CID: 44584420
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| Compound Synonyms | CHEMBL463172 |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 580.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2R)-5-methoxy-2-(3-methylbut-2-en-2-yl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Is Pains | True |
| Molecular Formula | C18H18O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AFZWCFAGRAKUEJ-CQSZACIVSA-N |
| Fcsp3 | 0.3333333333333333 |
| Rotatable Bond Count | 2.0 |
| Compound Name | (2R)-5-methoxy-2-(3-methylbut-2-en-2-yl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 298.121 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 298.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 298.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.153513781818181 |
| Inchi | InChI=1S/C18H18O4/c1-9(2)10(3)14-8-12-16(19)15-11(17(20)18(12)22-14)6-5-7-13(15)21-4/h5-7,14H,8H2,1-4H3/t14-/m1/s1 |
| Smiles | CC(=C(C)[C@H]1CC2=C(O1)C(=O)C3=C(C2=O)C(=CC=C3)OC)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crescentia Cujete (Plant) Rel Props:Source_db:cmaup_ingredients