Dihydromilletenone methyl ether
PubChem CID: 15160712
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| Compound Synonyms | Dihydromilletenone methyl ether, LMPK12120588, 3-(1,3-benzodioxol-5-yl)-1-(2,4-dimethoxyphenyl)-3-methoxypropan-1-one, 96400-40-7 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCC2CCCC2C1)C1CCCCC1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | COcccccc6)OC)))C=O)CCcccccc6)OCO5))))))))OC |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC(CCC1CCC2OCOC2C1)C1CCCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 442.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(1,3-benzodioxol-5-yl)-1-(2,4-dimethoxyphenyl)-3-methoxypropan-1-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H20O6 |
| Scaffold Graph Node Bond Level | O=C(CCc1ccc2c(c1)OCO2)c1ccccc1 |
| Inchi Key | DTXKPYYJPVZPRP-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | dihydromilletenone methyl ether |
| Esol Class | Soluble |
| Functional Groups | COC, c1cOCO1, cC(C)=O, cOC |
| Compound Name | Dihydromilletenone methyl ether |
| Exact Mass | 344.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 344.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H20O6/c1-21-13-5-6-14(18(9-13)23-3)15(20)10-17(22-2)12-4-7-16-19(8-12)25-11-24-16/h4-9,17H,10-11H2,1-3H3 |
| Smiles | COC1=CC(=C(C=C1)C(=O)CC(C2=CC3=C(C=C2)OCO3)OC)OC |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Pongamia Pinnata (Plant) Rel Props:Reference:ISBN:9788185042145