8-(3-Ethoxy-2-hydroxy-3-methylbutyl)-7-methoxy-2H-chromen-2-one
PubChem CID: 5319451
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| Compound Synonyms | Yuehgesin C, 125072-68-6, 8-(3-Ethoxy-2-hydroxy-3-methylbutyl)-7-methoxy-2H-chromen-2-one, 8-(3-ethoxy-2-hydroxy-3-methylbutyl)-7-methoxychromen-2-one, 155326-50-4, YuehgesinC, AFA07268, AKOS022184933, B0005-162743 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 65.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | CCOCCCccOC))cccc6oc=O)cc6)))))))))))O))C)C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CCCCC2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 417.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-(3-ethoxy-2-hydroxy-3-methylbutyl)-7-methoxychromen-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H22O5 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccccc2o1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZEJUDJOXRYEYKX-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.4705882352941176 |
| Logs | -2.794 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.128 |
| Synonyms | yuehgesin c |
| Esol Class | Soluble |
| Functional Groups | CO, COC, c=O, cOC, coc |
| Compound Name | 8-(3-Ethoxy-2-hydroxy-3-methylbutyl)-7-methoxy-2H-chromen-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 306.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 306.4 |
| 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 |
| Esol | -2.1018832363636366 |
| Inchi | InChI=1S/C17H22O5/c1-5-21-17(2,3)14(18)10-12-13(20-4)8-6-11-7-9-15(19)22-16(11)12/h6-9,14,18H,5,10H2,1-4H3 |
| Smiles | CCOC(C)(C)C(CC1=C(C=CC2=C1OC(=O)C=C2)OC)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Epimedium Sagittatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Murraya Paniculata (Plant) Rel Props:Reference:ISBN:9788172362461; ISBN:9788185042145