Dihydrocoumarin, 5,7,8-trimethyl-
PubChem CID: 605390
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| Compound Synonyms | SCHEMBL14026631, 5,7,8-trimethyl-dihydrocoumarin, XJLGYANYHVVCHT-UHFFFAOYSA-N, 5,7,8-Trimethyl-2-chromanone #, Dihydrocoumarin, 5,7,8-trimethyl- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC2C1 |
| Deep Smiles | O=CCCccO6)cC)ccc6C)))C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | 3,4-dihydrocoumarins |
| Scaffold Graph Node Level | OC1CCC2CCCCC2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 236.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7,8-trimethyl-3,4-dihydrochromen-2-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H14O2 |
| Scaffold Graph Node Bond Level | O=C1CCc2ccccc2O1 |
| Inchi Key | XJLGYANYHVVCHT-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 5,7,8-trimethyl-dihydrocoumarin |
| Esol Class | Soluble |
| Functional Groups | cOC(C)=O |
| Compound Name | Dihydrocoumarin, 5,7,8-trimethyl- |
| Exact Mass | 190.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 190.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 190.24 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H14O2/c1-7-6-8(2)10-4-5-11(13)14-12(10)9(7)3/h6H,4-5H2,1-3H3 |
| Smiles | CC1=CC(=C2CCC(=O)OC2=C1C)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Carum Roxburghianum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.793983 - 2. Outgoing r'ship
FOUND_INto/from Petroselinum Crispum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1321504