1-[6-[(3-Acetyl-4-hydroxy-2,6-dimethoxy-5-methylphenyl)methyl]-7-hydroxy-5-methoxy-2,2-dimethylchromen-8-yl]butan-1-one
PubChem CID: 44559785
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL513387 |
|---|---|
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 809.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[6-[(3-acetyl-4-hydroxy-2,6-dimethoxy-5-methylphenyl)methyl]-7-hydroxy-5-methoxy-2,2-dimethylchromen-8-yl]butan-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.6 |
| Molecular Formula | C28H34O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FUTKVQLHGJNGLI-UHFFFAOYSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -2.775 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.98 |
| Compound Name | 1-[6-[(3-Acetyl-4-hydroxy-2,6-dimethoxy-5-methylphenyl)methyl]-7-hydroxy-5-methoxy-2,2-dimethylchromen-8-yl]butan-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 498.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 498.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 498.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.130713066666669 |
| Inchi | InChI=1S/C28H34O8/c1-9-10-19(30)21-23(32)17(25(34-7)16-11-12-28(4,5)36-27(16)21)13-18-24(33-6)14(2)22(31)20(15(3)29)26(18)35-8/h11-12,31-32H,9-10,13H2,1-8H3 |
| Smiles | CCCC(=O)C1=C(C(=C(C2=C1OC(C=C2)(C)C)OC)CC3=C(C(=C(C(=C3OC)C(=O)C)O)C)OC)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mallotus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients