8-[(3,3-Dimethyloxiran-2-yl)methyl]-7-methoxy-5-(3-methylbut-2-enoxy)chromen-2-one
PubChem CID: 12772888
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 57.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCC(CC3CC3)C2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | COcccOCC=CC)C)))))ccc6CCOC3C)C))))))oc=O)cc6 |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CCCC(CC3CO3)C2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 560.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-[(3,3-dimethyloxiran-2-yl)methyl]-7-methoxy-5-(3-methylbut-2-enoxy)chromen-2-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H24O5 |
| Scaffold Graph Node Bond Level | O=c1ccc2cccc(CC3CO3)c2o1 |
| Inchi Key | BRUAGUVBIBZDRG-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | sesebrin |
| Esol Class | Moderately soluble |
| Functional Groups | CC1OC1(C)C, CC=C(C)C, c=O, cOC, coc |
| Compound Name | 8-[(3,3-Dimethyloxiran-2-yl)methyl]-7-methoxy-5-(3-methylbut-2-enoxy)chromen-2-one |
| Exact Mass | 344.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| 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/C20H24O5/c1-12(2)8-9-23-16-11-15(22-5)14(10-17-20(3,4)25-17)19-13(16)6-7-18(21)24-19/h6-8,11,17H,9-10H2,1-5H3 |
| Smiles | CC(=CCOC1=CC(=C(C2=C1C=CC(=O)O2)CC3C(O3)(C)C)OC)C |
| 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 Seseli Libanotis (Plant) Rel Props:Reference:ISBN:9788185042084; ISBN:9788185042114