9-(3,4-dimethoxyphenyl)-7-hydroxy-6-methoxy-1H-benzo[f][2]benzofuran-3-one
PubChem CID: 11100627
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| Compound Synonyms | CHEMBL478713 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 74.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | OLJPPQCKTFQQSW-UHFFFAOYSA-N |
| Fcsp3 | 0.1904761904761904 |
| Rotatable Bond Count | 4.0 |
| Heavy Atom Count | 27.0 |
| Compound Name | 9-(3,4-dimethoxyphenyl)-7-hydroxy-6-methoxy-1H-benzo[f][2]benzofuran-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 366.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 366.11 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 539.0 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 366.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9-(3,4-dimethoxyphenyl)-7-hydroxy-6-methoxy-1H-benzo[f][2]benzofuran-3-one |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -4.667406318518518 |
| Inchi | InChI=1S/C21H18O6/c1-24-17-5-4-11(7-19(17)26-3)20-13-9-16(22)18(25-2)8-12(13)6-14-15(20)10-27-21(14)23/h4-9,22H,10H2,1-3H3 |
| Smiles | COC1=C(C=C(C=C1)C2=C3C=C(C(=CC3=CC4=C2COC4=O)OC)O)OC |
| Xlogp | 3.8 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C21H18O6 |
- 1. Outgoing r'ship
FOUND_INto/from Vitex Rotundifolia (Plant) Rel Props:Source_db:cmaup_ingredients