3-(4-Hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-c]xanthen-7-one
PubChem CID: 580166
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL465510, PCA28048 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 672.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-c]xanthen-7-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C24H20O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LRBDQYXCSFVISO-UHFFFAOYSA-N |
| Fcsp3 | 0.2083333333333333 |
| Logs | -4.747 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.921 |
| Compound Name | 3-(4-Hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-c]xanthen-7-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 436.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 436.116 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 436.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.0878792000000015 |
| Inchi | InChI=1S/C24H20O8/c1-28-17-9-12(7-8-15(17)26)21-19(11-25)31-24-22-14(10-18(29-2)23(24)32-21)20(27)13-5-3-4-6-16(13)30-22/h3-10,19,21,25-26H,11H2,1-2H3 |
| Smiles | COC1=C(C=CC(=C1)C2C(OC3=C4C(=CC(=C3O2)OC)C(=O)C5=CC=CC=C5O4)CO)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hypericum Perforatum (Plant) Rel Props:Source_db:cmaup_ingredients