8-[[(2S)-3,3-Dimethyloxiran-2-yl]methyl]-5,7-dimethoxychromen-2-one
PubChem CID: 12315527
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| Compound Synonyms | 95188-34-4, 8-[[(2S)-3,3-Dimethyloxiran-2-yl]methyl]-5,7-dimethoxychromen-2-one, 8-{[(2S)-3,3-DIMETHYLOXIRAN-2-YL]METHYL}-5,7-DIMETHOXYCHROMEN-2-ONE, AKOS032948556, FS-9195, (S)-8-((3,3-Dimethyloxiran-2-yl)methyl)-5,7-dimethoxy-2H-chromen-2-one |
|---|---|
| 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 | COcccOC))ccc6C[C@@H]OC3C)C))))))oc=O)cc6 |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CCCC(CC3CO3)C2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 444.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 8-[[(2S)-3,3-dimethyloxiran-2-yl]methyl]-5,7-dimethoxychromen-2-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H18O5 |
| Scaffold Graph Node Bond Level | O=c1ccc2cccc(CC3CO3)c2o1 |
| Inchi Key | UOEQXGRDVIMHFZ-ZDUSSCGKSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | sibiricin |
| Esol Class | Soluble |
| Functional Groups | C[C@@H]1OC1(C)C, c=O, cOC, coc |
| Compound Name | 8-[[(2S)-3,3-Dimethyloxiran-2-yl]methyl]-5,7-dimethoxychromen-2-one |
| Exact Mass | 290.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 290.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 290.31 |
| 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/C16H18O5/c1-16(2)13(21-16)7-10-12(19-4)8-11(18-3)9-5-6-14(17)20-15(9)10/h5-6,8,13H,7H2,1-4H3/t13-/m0/s1 |
| Smiles | CC1([C@@H](O1)CC2=C(C=C(C3=C2OC(=O)C=C3)OC)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 Murraya Paniculata (Plant) Rel Props:Reference:ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Seseli Libanotis (Plant) Rel Props:Reference:ISBN:9788185042114