6-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-7-methoxy-3H-benzo[f][1]benzofuran-2-one
PubChem CID: 10043572
Connections displayed (default: 10).
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| Topological Polar Surface Area | 85.2 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 524.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-7-methoxy-3H-benzo[f][1]benzofuran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C20H16O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SJEMORVRSMFGIP-UHFFFAOYSA-N |
| Fcsp3 | 0.15 |
| Logs | -4.621 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.108 |
| Compound Name | 6-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-7-methoxy-3H-benzo[f][1]benzofuran-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 352.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 352.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.461705015384616 |
| Inchi | InChI=1S/C20H16O6/c1-24-17-5-10(3-4-14(17)21)20-12-8-15(22)18(25-2)7-11(12)6-16-13(20)9-19(23)26-16/h3-8,21-22H,9H2,1-2H3 |
| Smiles | COC1=CC2=CC3=C(CC(=O)O3)C(=C2C=C1O)C4=CC(=C(C=C4)O)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitex Negundo (Plant) Rel Props:Source_db:cmaup_ingredients