4-Acetyl-6-[(3-butanoyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-2,2-dimethylcyclohexane-1,3,5-trione
PubChem CID: 16046162
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL213384, BDBM50191687 |
|---|---|
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 754.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-acetyl-6-[(3-butanoyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-2,2-dimethylcyclohexane-1,3,5-trione |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C22H26O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RCOCGNVIADBIBD-UHFFFAOYSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.18 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.177 |
| Compound Name | 4-Acetyl-6-[(3-butanoyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-2,2-dimethylcyclohexane-1,3,5-trione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 418.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 418.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 418.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.120440400000001 |
| Inchi | InChI=1S/C22H26O8/c1-6-7-13(24)15-17(26)9(2)16(25)11(18(15)27)8-12-19(28)14(10(3)23)21(30)22(4,5)20(12)29/h12,14,25-27H,6-8H2,1-5H3 |
| Smiles | CCCC(=O)C1=C(C(=C(C(=C1O)CC2C(=O)C(C(=O)C(C2=O)(C)C)C(=O)C)O)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dryopteris Crassirhizoma (Plant) Rel Props:Source_db:cmaup_ingredients