4,7-Dimethoxy-2-methyl-2,3-dihydro-1H-inden-1-one
PubChem CID: 609857
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| Compound Synonyms | 4,7-Dimethoxy-2-methyl-2,3-dihydro-1H-inden-1-one, 59743-69-0, 4,7-Dimethoxy-2-methyl-indan-1-one, 4,7-dimethoxy-2-methyl-2,3-dihydroinden-1-one, CHEMBL423419, 4,7-Dimethoxy-2-methylindan-1-one, SCHEMBL11869676, DTXSID70346129, PJJMKVJLFRGNKC-UHFFFAOYSA-N, BDBM50008551, MFCD09030787, AKOS015964124, 4,7-Dimethoxy-2-methyl-1-indanone #, N14240 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC12 |
| Deep Smiles | COcccccc6C=O)CC5)C)))))OC |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Indanes |
| Scaffold Graph Node Level | OC1CCC2CCCCC12 |
| Classyfire Subclass | Indanones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 251.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,7-dimethoxy-2-methyl-2,3-dihydroinden-1-one |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H14O3 |
| Scaffold Graph Node Bond Level | O=C1CCc2ccccc21 |
| Inchi Key | PJJMKVJLFRGNKC-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 4,7-dimethoxy-2-methylindan-1-one |
| Esol Class | Soluble |
| Functional Groups | cC(C)=O, cOC |
| Compound Name | 4,7-Dimethoxy-2-methyl-2,3-dihydro-1H-inden-1-one |
| Exact Mass | 206.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 206.094 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 206.24 |
| 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/C12H14O3/c1-7-6-8-9(14-2)4-5-10(15-3)11(8)12(7)13/h4-5,7H,6H2,1-3H3 |
| Smiles | CC1CC2=C(C=CC(=C2C1=O)OC)OC |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Petroselinum Crispum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1321504