3-(1,3-Benzodioxol-5-ylmethyl)-5,7-dihydroxy-6-methyl-4-oxo-2,3-dihydrochromene-8-carbaldehyde
PubChem CID: 10871974
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| Compound Synonyms | 477336-75-7, 3-(1,3-benzodioxol-5-ylmethyl)-5,7-dihydroxy-6-methyl-4-oxo-2,3-dihydrochromene-8-carbaldehyde, CUA33675, CID 10871974, D84980 |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 552.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(1,3-benzodioxol-5-ylmethyl)-5,7-dihydroxy-6-methyl-4-oxo-2,3-dihydrochromene-8-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C19H16O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AQUXTCZWTTUERG-UHFFFAOYSA-N |
| Fcsp3 | 0.2631578947368421 |
| Logs | -3.934 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.524 |
| Compound Name | 3-(1,3-Benzodioxol-5-ylmethyl)-5,7-dihydroxy-6-methyl-4-oxo-2,3-dihydrochromene-8-carbaldehyde |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 356.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 356.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.334784461538462 |
| Inchi | InChI=1S/C19H16O7/c1-9-16(21)12(6-20)19-15(17(9)22)18(23)11(7-24-19)4-10-2-3-13-14(5-10)26-8-25-13/h2-3,5-6,11,21-22H,4,7-8H2,1H3 |
| Smiles | CC1=C(C(=C2C(=C1O)C(=O)C(CO2)CC3=CC4=C(C=C3)OCO4)C=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ophiopogon Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients