6-[(2S)-3,3-dimethyloxiran-2-yl]-7-methoxychromen-2-one
PubChem CID: 101119215
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 48.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC(C3CC3)CCC2C1 |
| Np Classifier Class | Pyranocoumarins, Simple coumarins |
| Deep Smiles | COcccoc=O)ccc6cc%10[C@@H]OC3C)C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CC(C3CO3)CCC2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 387.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 6-[(2S)-3,3-dimethyloxiran-2-yl]-7-methoxychromen-2-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H14O4 |
| Scaffold Graph Node Bond Level | O=c1ccc2cc(C3CO3)ccc2o1 |
| Inchi Key | ACDYKNCYYMDLKV-ZDUSSCGKSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | epoxysuberosin |
| Esol Class | Soluble |
| Functional Groups | c=O, cOC, c[C@@H]1OC1(C)C, coc |
| Compound Name | 6-[(2S)-3,3-dimethyloxiran-2-yl]-7-methoxychromen-2-one |
| Exact Mass | 246.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 246.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 246.26 |
| 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/C14H14O4/c1-14(2)13(18-14)9-6-8-4-5-12(15)17-10(8)7-11(9)16-3/h4-7,13H,1-3H3/t13-/m0/s1 |
| Smiles | CC1([C@@H](O1)C2=C(C=C3C(=C2)C=CC(=O)O3)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
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